N-(anthracen-9-ylmethyl)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-naphthalen-1-ylmethyl]-2-methylpropane-2-sulfinamide

C48H54NOPS — CID 162393937

IUPACN-(anthracen-9-ylmethyl)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-naphthalen-1-ylmethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N(Cc1c2ccccc2cc2ccccc12)[C@H](c1ccccc1P(C1CCCCC1)C1CCCCC1)c1cccc2ccccc12
InChIInChI=1S/C48H54NOPS/c1-48(2,3)52(50)49(34-45-41-28-14-11-20-36(41)33-37-21-12-15-29-42(37)45)47(43-31-18-22-35-19-10-13-27-40(35)43)44-30-16-17-32-46(44)51(38-23-6-4-7-24-38)39-25-8-5-9-26-39/h10-22,27-33,38-39,47H,4-9,23-26,34H2,1-3H3/t47-,52?/m0/s1
InChIKeyVTIOTYZNPLTEMQ-AGDCCBCCSA-N
MW724.01 g/mol
LogP12.97
Rot. Bonds9

About N-(anthracen-9-ylmethyl)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-naphthalen-1-ylmethyl]-2-methylpropane-2-sulfinamide

N-(anthracen-9-ylmethyl)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-naphthalen-1-ylmethyl]-2-methylpropane-2-sulfinamide (PubChem CID 162393937) has the molecular formula C48H54NOPS and a molecular weight of 724.01 g/mol. Its IUPAC name is N-(anthracen-9-ylmethyl)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-naphthalen-1-ylmethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-(anthracen-9-ylmethyl)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-naphthalen-1-ylmethyl]-2-methylpropane-2-sulfinamide
PubChem CID162393937
Molecular FormulaC48H54NOPS
Molecular Weight724.01 g/mol
Exact Mass723.37
IUPAC NameN-(anthracen-9-ylmethyl)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-naphthalen-1-ylmethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N(Cc1c2ccccc2cc2ccccc12)[C@H](c1ccccc1P(C1CCCCC1)C1CCCCC1)c1cccc2ccccc12
InChIInChI=1S/C48H54NOPS/c1-48(2,3)52(50)49(34-45-41-28-14-11-20-36(41)33-37-21-12-15-29-42(37)45)47(43-31-18-22-35-19-10-13-27-40(35)43)44-30-16-17-32-46(44)51(38-23-6-4-7-24-38)39-25-8-5-9-26-39/h10-22,27-33,38-39,47H,4-9,23-26,34H2,1-3H3/t47-,52?/m0/s1
InChIKeyVTIOTYZNPLTEMQ-AGDCCBCCSA-N
XLogP12.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.01
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(anthracen-9-ylmethyl)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-naphthalen-1-ylmethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-(anthracen-9-ylmethyl)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-naphthalen-1-ylmethyl]-2-methylpropane-2-sulfinamide (CID 162393937) is N-(anthracen-9-ylmethyl)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-naphthalen-1-ylmethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-(anthracen-9-ylmethyl)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-naphthalen-1-ylmethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-(anthracen-9-ylmethyl)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-naphthalen-1-ylmethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N(Cc1c2ccccc2cc2ccccc12)[C@H](c1ccccc1P(C1CCCCC1)C1CCCCC1)c1cccc2ccccc12.
What is the InChIKey of N-(anthracen-9-ylmethyl)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-naphthalen-1-ylmethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is VTIOTYZNPLTEMQ-AGDCCBCCSA-N. The full InChI is InChI=1S/C48H54NOPS/c1-48(2,3)52(50)49(34-45-41-28-14-11-20-36(41)33-37-21-12-15-29-42(37)45)47(43-31-18-22-35-19-10-13-27-40(35)43)44-30-16-17-32-46(44)51(38-23-6-4-7-24-38)39-25-8-5-9-26-39/h10-22,27-33,38-39,47H,4-9,23-26,34H2,1-3H3/t47-,52?/m0/s1.
What are the key properties of N-(anthracen-9-ylmethyl)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-naphthalen-1-ylmethyl]-2-methylpropane-2-sulfinamide?
N-(anthracen-9-ylmethyl)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-naphthalen-1-ylmethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 724.01 g/mol, XLogP of 12.97, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(anthracen-9-ylmethyl)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-naphthalen-1-ylmethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 162393937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).