[6-benzyl-2-[3-benzyl-2-bis(4-methylphenyl)phosphanyloxy-5,6-dimethylphenyl]-3,4-dimethylphenoxy]-bis(4-methylphenyl)phosphane

C58H56O2P2 — CID 139252800

IUPAC[6-benzyl-2-[3-benzyl-2-bis(4-methylphenyl)phosphanyloxy-5,6-dimethylphenyl]-3,4-dimethylphenoxy]-bis(4-methylphenyl)phosphane
SMILESCc1ccc(P(Oc2c(Cc3ccccc3)cc(C)c(C)c2-c2c(C)c(C)cc(Cc3ccccc3)c2OP(c2ccc(C)cc2)c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C58H56O2P2/c1-39-19-27-51(28-20-39)61(52-29-21-40(2)22-30-52)59-57-49(37-47-15-11-9-12-16-47)35-43(5)45(7)55(57)56-46(8)44(6)36-50(38-48-17-13-10-14-18-48)58(56)60-62(53-31-23-41(3)24-32-53)54-33-25-42(4)26-34-54/h9-36H,37-38H2,1-8H3
InChIKeyYNFVZUCBQREHJX-UHFFFAOYSA-N
MW847.03 g/mol
LogP13.86
Rot. Bonds13

About [6-benzyl-2-[3-benzyl-2-bis(4-methylphenyl)phosphanyloxy-5,6-dimethylphenyl]-3,4-dimethylphenoxy]-bis(4-methylphenyl)phosphane

[6-benzyl-2-[3-benzyl-2-bis(4-methylphenyl)phosphanyloxy-5,6-dimethylphenyl]-3,4-dimethylphenoxy]-bis(4-methylphenyl)phosphane (PubChem CID 139252800) has the molecular formula C58H56O2P2 and a molecular weight of 847.03 g/mol. Its IUPAC name is [6-benzyl-2-[3-benzyl-2-bis(4-methylphenyl)phosphanyloxy-5,6-dimethylphenyl]-3,4-dimethylphenoxy]-bis(4-methylphenyl)phosphane.

Molecular Properties

Compound Name[6-benzyl-2-[3-benzyl-2-bis(4-methylphenyl)phosphanyloxy-5,6-dimethylphenyl]-3,4-dimethylphenoxy]-bis(4-methylphenyl)phosphane
PubChem CID139252800
Molecular FormulaC58H56O2P2
Molecular Weight847.03 g/mol
Exact Mass846.38
IUPAC Name[6-benzyl-2-[3-benzyl-2-bis(4-methylphenyl)phosphanyloxy-5,6-dimethylphenyl]-3,4-dimethylphenoxy]-bis(4-methylphenyl)phosphane
SMILESCc1ccc(P(Oc2c(Cc3ccccc3)cc(C)c(C)c2-c2c(C)c(C)cc(Cc3ccccc3)c2OP(c2ccc(C)cc2)c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C58H56O2P2/c1-39-19-27-51(28-20-39)61(52-29-21-40(2)22-30-52)59-57-49(37-47-15-11-9-12-16-47)35-43(5)45(7)55(57)56-46(8)44(6)36-50(38-48-17-13-10-14-18-48)58(56)60-62(53-31-23-41(3)24-32-53)54-33-25-42(4)26-34-54/h9-36H,37-38H2,1-8H3
InChIKeyYNFVZUCBQREHJX-UHFFFAOYSA-N
XLogP13.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.03
LogP ≤ 513.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-benzyl-2-[3-benzyl-2-bis(4-methylphenyl)phosphanyloxy-5,6-dimethylphenyl]-3,4-dimethylphenoxy]-bis(4-methylphenyl)phosphane?
The IUPAC name of [6-benzyl-2-[3-benzyl-2-bis(4-methylphenyl)phosphanyloxy-5,6-dimethylphenyl]-3,4-dimethylphenoxy]-bis(4-methylphenyl)phosphane (CID 139252800) is [6-benzyl-2-[3-benzyl-2-bis(4-methylphenyl)phosphanyloxy-5,6-dimethylphenyl]-3,4-dimethylphenoxy]-bis(4-methylphenyl)phosphane.
What is the SMILES notation for [6-benzyl-2-[3-benzyl-2-bis(4-methylphenyl)phosphanyloxy-5,6-dimethylphenyl]-3,4-dimethylphenoxy]-bis(4-methylphenyl)phosphane?
The canonical SMILES for [6-benzyl-2-[3-benzyl-2-bis(4-methylphenyl)phosphanyloxy-5,6-dimethylphenyl]-3,4-dimethylphenoxy]-bis(4-methylphenyl)phosphane is Cc1ccc(P(Oc2c(Cc3ccccc3)cc(C)c(C)c2-c2c(C)c(C)cc(Cc3ccccc3)c2OP(c2ccc(C)cc2)c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of [6-benzyl-2-[3-benzyl-2-bis(4-methylphenyl)phosphanyloxy-5,6-dimethylphenyl]-3,4-dimethylphenoxy]-bis(4-methylphenyl)phosphane?
The InChIKey is YNFVZUCBQREHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H56O2P2/c1-39-19-27-51(28-20-39)61(52-29-21-40(2)22-30-52)59-57-49(37-47-15-11-9-12-16-47)35-43(5)45(7)55(57)56-46(8)44(6)36-50(38-48-17-13-10-14-18-48)58(56)60-62(53-31-23-41(3)24-32-53)54-33-25-42(4)26-34-54/h9-36H,37-38H2,1-8H3.
What are the key properties of [6-benzyl-2-[3-benzyl-2-bis(4-methylphenyl)phosphanyloxy-5,6-dimethylphenyl]-3,4-dimethylphenoxy]-bis(4-methylphenyl)phosphane?
[6-benzyl-2-[3-benzyl-2-bis(4-methylphenyl)phosphanyloxy-5,6-dimethylphenyl]-3,4-dimethylphenoxy]-bis(4-methylphenyl)phosphane has a molecular weight of 847.03 g/mol, XLogP of 13.86, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-benzyl-2-[3-benzyl-2-bis(4-methylphenyl)phosphanyloxy-5,6-dimethylphenyl]-3,4-dimethylphenoxy]-bis(4-methylphenyl)phosphane is sourced from PubChem (CID 139252800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).