(3aS,7aS)-1-benzyl-2,3-diphenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide

C25H27N2OP — CID 71130666

IUPAC(3aS,7aS)-1-benzyl-2,3-diphenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide
SMILESO=P1(c2ccccc2)N(Cc2ccccc2)[C@H]2CCCC[C@@H]2N1c1ccccc1
InChIInChI=1S/C25H27N2OP/c28-29(23-16-8-3-9-17-23)26(20-21-12-4-1-5-13-21)24-18-10-11-19-25(24)27(29)22-14-6-2-7-15-22/h1-9,12-17,24-25H,10-11,18-20H2/t24-,25-,29?/m0/s1
InChIKeySFBVSXWQQKFDSZ-CXBRBUDWSA-N
MW402.48 g/mol
LogP5.84
Rot. Bonds4

About (3aS,7aS)-1-benzyl-2,3-diphenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide

(3aS,7aS)-1-benzyl-2,3-diphenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide (PubChem CID 71130666) has the molecular formula C25H27N2OP and a molecular weight of 402.48 g/mol. Its IUPAC name is (3aS,7aS)-1-benzyl-2,3-diphenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide.

Molecular Properties

Compound Name(3aS,7aS)-1-benzyl-2,3-diphenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide
PubChem CID71130666
Molecular FormulaC25H27N2OP
Molecular Weight402.48 g/mol
Exact Mass402.19
IUPAC Name(3aS,7aS)-1-benzyl-2,3-diphenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide
SMILESO=P1(c2ccccc2)N(Cc2ccccc2)[C@H]2CCCC[C@@H]2N1c1ccccc1
InChIInChI=1S/C25H27N2OP/c28-29(23-16-8-3-9-17-23)26(20-21-12-4-1-5-13-21)24-18-10-11-19-25(24)27(29)22-14-6-2-7-15-22/h1-9,12-17,24-25H,10-11,18-20H2/t24-,25-,29?/m0/s1
InChIKeySFBVSXWQQKFDSZ-CXBRBUDWSA-N
XLogP5.84
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.48
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1-benzyl-2,3-diphenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide?
The IUPAC name of (3aS,7aS)-1-benzyl-2,3-diphenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide (CID 71130666) is (3aS,7aS)-1-benzyl-2,3-diphenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide.
What is the SMILES notation for (3aS,7aS)-1-benzyl-2,3-diphenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide?
The canonical SMILES for (3aS,7aS)-1-benzyl-2,3-diphenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide is O=P1(c2ccccc2)N(Cc2ccccc2)[C@H]2CCCC[C@@H]2N1c1ccccc1.
What is the InChIKey of (3aS,7aS)-1-benzyl-2,3-diphenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide?
The InChIKey is SFBVSXWQQKFDSZ-CXBRBUDWSA-N. The full InChI is InChI=1S/C25H27N2OP/c28-29(23-16-8-3-9-17-23)26(20-21-12-4-1-5-13-21)24-18-10-11-19-25(24)27(29)22-14-6-2-7-15-22/h1-9,12-17,24-25H,10-11,18-20H2/t24-,25-,29?/m0/s1.
What are the key properties of (3aS,7aS)-1-benzyl-2,3-diphenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide?
(3aS,7aS)-1-benzyl-2,3-diphenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide has a molecular weight of 402.48 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-1-benzyl-2,3-diphenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide is sourced from PubChem (CID 71130666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).