(1Z,5Z)-cycloocta-1,5-diene; 12,12,14,14-tetraphenyl-12λ5,14λ5-diphospha-13-rhodatetracyclo[8.6.2.17,11.04,15]nonadeca-1,3,7,9,11(19),15-hexaene-12,14-bis(ylium)-13-uide; tetrafluoroboranuide

• ChemBase ID: 295094
• Molecular Formular: C48H46BF4P2Rh
• Molecular Mass: 874.5364748
• Monoisotopic Mass: 874.21589701
• SMILES: [P+]1(c2cc3ccc2CCc2ccc(c(c2)[P+](c2ccccc2)(c2ccccc2)[Rh-]1)CC3)(c1ccccc1)c1ccccc1.C1C=CCCC=CC1.[B-](F)(F)(F)F
• Canonical SMILES: C1CC=CCCC=C1.c1ccc(cc1)[P+]1([Rh-][P+](c2ccccc2)(c2ccccc2)c2cc3CCc4c1cc(CCc2cc3)cc4)c1ccccc1.F[B-](F)(F)F
• InChI: InChI=1S/C40H34P2.C8H12.BF4.Rh/c1-5-13-35(14-6-1)41(36-15-7-2-8-16-36)39-29-31-21-25-33(39)27-23-32-22-26-34(28-24-31)40(30-32)42(37-17-9-3-10-18-37)38-19-11-4-12-20-38;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h1-22,25-26,29-30H,23-24,27-28H2;1-2,7-8H,3-6H2;;/q;;-1;+1/b;2-1-,8-7-
• InChIKey: AFXRTUXJZAFILZ-ONEVTFJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1Z,5Z)-cycloocta-1,5-diene; 12,12,14,14-tetraphenyl-12λ^5,14λ^5-diphospha-13-rhodatetracyclo[8.6.2.1^7,^1^1.0^4,^1^5]nonadeca-1,3,7,9,11(19),15-hexaene-12,14-bis(ylium)-13-uide; tetrafluoroboranuide
• IUPAC Traditional name: 1,5-cyclooctadiene, (Z,Z)- 12,12,14,14-tetraphenyl-12λ^5,14λ^5-diphospha-13-rhodatetracyclo[8.6.2.1^7,^1^1.0^4,^1^5]nonadeca-1,3,7,9,11(19),15-hexaene-12,14-bis(ylium)-13-uide tetrafluoroborate
• Synonyms: C2-030; (S)-4,12-Bis(diphenylphosphino)-?2.2]-paracyclophanerhodium-(I)-eta-4-(1,5-cyclooctadiene) tetrafluoroborate; [Rh cod (S)-Phanephos]BF4; 铑 cod (S)-Phanephos 四氟硼酸盐

Database IDs

• CAS Number: 723343-30-4
• PubChem SID: 180680625
• PubChem CID: 73994993

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 11.074
• LogD (pH = 7.4): 11.074
• Log P: 11.074
• Molar Refractivity: 179.8062 cm^3
• Polarizability: 74.12218 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Air & Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A