13,13-dibromo-12,12,14,14-tetraphenyl-12λ5,14λ5-diphospha-13-palladapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaene-12,14-bis(ylium)-13,13-diuide

• ChemBase ID: 295084
• Molecular Formular: C44H32Br2P2Pd
• Molecular Mass: 888.900402
• Monoisotopic Mass: 885.93808428
• SMILES: c1ccc(cc1)[P+]1(c2ccc3ccccc3c2c2c3ccccc3ccc2[P+]([Pd-2]1(Br)Br)(c1ccccc1)c1ccccc1)c1ccccc1
• Canonical SMILES: Br[Pd-2]1(Br)[P+](c2ccccc2)(c2ccccc2)c2ccc3c(c2c2c([P+]1(c1ccccc1)c1ccccc1)ccc1c2cccc1)cccc3
• InChI: InChI=1S/C44H32P2.2BrH.Pd/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;;;/h1-32H;2*1H;/q;;;+2/p-2
• InChIKey: XOOQZGNLBGHEEX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 13,13-dibromo-12,12,14,14-tetraphenyl-12λ^5,14λ^5-diphospha-13-palladapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaene-12,14-bis(ylium)-13,13-diuide
• IUPAC Traditional name: 13,13-dibromo-12,12,14,14-tetraphenyl-12λ^5,14λ^5-diphospha-13-palladapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaene-12,14-bis(ylium)-13,13-diuide
• Synonyms: PdBr2(BINAP); [2,2'-Bis(diphenylphosphino)-1,1'-binaphthyl]dibromopalladium(II); Dibromo[2,2'-bis(diphenylphosphino)-1,1'-binaphthyl]palladium(II)

Database IDs

• CAS Number: 366488-99-5
• PubChem SID: 180680615
• PubChem CID: 73994988

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 13.7256
• LogD (pH = 7.4): 13.7256
• Log P: 13.7256
• Molar Refractivity: 212.6948 cm^3
• Polarizability: 90.0084 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Crystalline solid

Safety Information

• TSCA Listed: 否

Product Information

• Purity: Pd 12.0%