bis([1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane);1-(isocyanomethylsulfonyl)-4-methylbenzene

C97H73NO2P4S — CID 87711671

IUPACbis([1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane);1-(isocyanomethylsulfonyl)-4-methylbenzene
SMILES[C-]#[N+]CS(=O)(=O)c1ccc(C)cc1.c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1.c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1
InChIInChI=1S/2C44H32P2.C9H9NO2S/c2*1-5-19-35(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;1-8-3-5-9(6-4-8)13(11,12)7-10-2/h2*1-32H;3-6H,7H2,1H3
InChIKeyXLJJLUFBJCFWSS-UHFFFAOYSA-N
MW1440.62 g/mol
LogP20.00
Rot. Bonds16

About bis([1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane);1-(isocyanomethylsulfonyl)-4-methylbenzene

bis([1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane);1-(isocyanomethylsulfonyl)-4-methylbenzene (PubChem CID 87711671) has the molecular formula C97H73NO2P4S and a molecular weight of 1440.62 g/mol. Its IUPAC name is bis([1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane);1-(isocyanomethylsulfonyl)-4-methylbenzene.

Molecular Properties

Compound Namebis([1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane);1-(isocyanomethylsulfonyl)-4-methylbenzene
PubChem CID87711671
Molecular FormulaC97H73NO2P4S
Molecular Weight1440.62 g/mol
Exact Mass1439.43
IUPAC Namebis([1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane);1-(isocyanomethylsulfonyl)-4-methylbenzene
SMILES[C-]#[N+]CS(=O)(=O)c1ccc(C)cc1.c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1.c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1
InChIInChI=1S/2C44H32P2.C9H9NO2S/c2*1-5-19-35(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;1-8-3-5-9(6-4-8)13(11,12)7-10-2/h2*1-32H;3-6H,7H2,1H3
InChIKeyXLJJLUFBJCFWSS-UHFFFAOYSA-N
XLogP20.00
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001440.62
LogP ≤ 520.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis([1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane);1-(isocyanomethylsulfonyl)-4-methylbenzene?
The IUPAC name of bis([1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane);1-(isocyanomethylsulfonyl)-4-methylbenzene (CID 87711671) is bis([1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane);1-(isocyanomethylsulfonyl)-4-methylbenzene.
What is the SMILES notation for bis([1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane);1-(isocyanomethylsulfonyl)-4-methylbenzene?
The canonical SMILES for bis([1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane);1-(isocyanomethylsulfonyl)-4-methylbenzene is [C-]#[N+]CS(=O)(=O)c1ccc(C)cc1.c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1.c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1.
What is the InChIKey of bis([1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane);1-(isocyanomethylsulfonyl)-4-methylbenzene?
The InChIKey is XLJJLUFBJCFWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C44H32P2.C9H9NO2S/c2*1-5-19-35(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;1-8-3-5-9(6-4-8)13(11,12)7-10-2/h2*1-32H;3-6H,7H2,1H3.
What are the key properties of bis([1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane);1-(isocyanomethylsulfonyl)-4-methylbenzene?
bis([1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane);1-(isocyanomethylsulfonyl)-4-methylbenzene has a molecular weight of 1440.62 g/mol, XLogP of 20.00, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis([1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane);1-(isocyanomethylsulfonyl)-4-methylbenzene is sourced from PubChem (CID 87711671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).