(5aS,9aS)-4-naphthalen-2-yl-3-phenyl-1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,5,3]diazaphosphepine

C24H27N2P — CID 71160832

IUPAC(5aS,9aS)-4-naphthalen-2-yl-3-phenyl-1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,5,3]diazaphosphepine
SMILESc1ccc(P2CN[C@H]3CCCC[C@@H]3NC2c2ccc3ccccc3c2)cc1
InChIInChI=1S/C24H27N2P/c1-2-10-21(11-3-1)27-17-25-22-12-6-7-13-23(22)26-24(27)20-15-14-18-8-4-5-9-19(18)16-20/h1-5,8-11,14-16,22-26H,6-7,12-13,17H2/t22-,23-,24?,27?/m0/s1
InChIKeyNBLSRADZSXETOB-KQNDRWHCSA-N
MW374.47 g/mol
LogP5.11
Rot. Bonds2

About (5aS,9aS)-4-naphthalen-2-yl-3-phenyl-1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,5,3]diazaphosphepine

(5aS,9aS)-4-naphthalen-2-yl-3-phenyl-1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,5,3]diazaphosphepine (PubChem CID 71160832) has the molecular formula C24H27N2P and a molecular weight of 374.47 g/mol. Its IUPAC name is (5aS,9aS)-4-naphthalen-2-yl-3-phenyl-1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,5,3]diazaphosphepine.

Molecular Properties

Compound Name(5aS,9aS)-4-naphthalen-2-yl-3-phenyl-1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,5,3]diazaphosphepine
PubChem CID71160832
Molecular FormulaC24H27N2P
Molecular Weight374.47 g/mol
Exact Mass374.19
IUPAC Name(5aS,9aS)-4-naphthalen-2-yl-3-phenyl-1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,5,3]diazaphosphepine
SMILESc1ccc(P2CN[C@H]3CCCC[C@@H]3NC2c2ccc3ccccc3c2)cc1
InChIInChI=1S/C24H27N2P/c1-2-10-21(11-3-1)27-17-25-22-12-6-7-13-23(22)26-24(27)20-15-14-18-8-4-5-9-19(18)16-20/h1-5,8-11,14-16,22-26H,6-7,12-13,17H2/t22-,23-,24?,27?/m0/s1
InChIKeyNBLSRADZSXETOB-KQNDRWHCSA-N
XLogP5.11
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5aS,9aS)-4-naphthalen-2-yl-3-phenyl-1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,5,3]diazaphosphepine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (5aS,9aS)-4-naphthalen-2-yl-3-phenyl-1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,5,3]diazaphosphepine?
The IUPAC name of (5aS,9aS)-4-naphthalen-2-yl-3-phenyl-1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,5,3]diazaphosphepine (CID 71160832) is (5aS,9aS)-4-naphthalen-2-yl-3-phenyl-1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,5,3]diazaphosphepine.
What is the SMILES notation for (5aS,9aS)-4-naphthalen-2-yl-3-phenyl-1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,5,3]diazaphosphepine?
The canonical SMILES for (5aS,9aS)-4-naphthalen-2-yl-3-phenyl-1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,5,3]diazaphosphepine is c1ccc(P2CN[C@H]3CCCC[C@@H]3NC2c2ccc3ccccc3c2)cc1.
What is the InChIKey of (5aS,9aS)-4-naphthalen-2-yl-3-phenyl-1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,5,3]diazaphosphepine?
The InChIKey is NBLSRADZSXETOB-KQNDRWHCSA-N. The full InChI is InChI=1S/C24H27N2P/c1-2-10-21(11-3-1)27-17-25-22-12-6-7-13-23(22)26-24(27)20-15-14-18-8-4-5-9-19(18)16-20/h1-5,8-11,14-16,22-26H,6-7,12-13,17H2/t22-,23-,24?,27?/m0/s1.
What are the key properties of (5aS,9aS)-4-naphthalen-2-yl-3-phenyl-1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,5,3]diazaphosphepine?
(5aS,9aS)-4-naphthalen-2-yl-3-phenyl-1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,5,3]diazaphosphepine has a molecular weight of 374.47 g/mol, XLogP of 5.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-4-naphthalen-2-yl-3-phenyl-1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,5,3]diazaphosphepine is sourced from PubChem (CID 71160832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).