(1S,3S,3aR,7aR)-2-[4-[(1R,3R,3aS,7aS)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphol-2-yl]butyl]-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphole 1-oxide

C42H42N2O2P2 — CID 16665134

IUPAC(1S,3S,3aR,7aR)-2-[4-[(1R,3R,3aS,7aS)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphol-2-yl]butyl]-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphole 1-oxide
SMILESO=[P@]1(c2ccccc2)[C@@H]2C=CC=C[C@@H]2[C@@H](c2ccccc2)N1CCCCN1[C@@H](c2ccccc2)[C@@H]2C=CC=C[C@@H]2[P@@]1(=O)c1ccccc1
InChIInChI=1S/C42H42N2O2P2/c45-47(35-23-9-3-10-24-35)39-29-15-13-27-37(39)41(33-19-5-1-6-20-33)43(47)31-17-18-32-44-42(34-21-7-2-8-22-34)38-28-14-16-30-40(38)48(44,46)36-25-11-4-12-26-36/h1-16,19-30,37-42H,17-18,31-32H2/t37-,38+,39+,40-,41+,42-,47+,48-
InChIKeyXGSIVOFNVJLPKI-UVJUKFPRSA-N
MW668.76 g/mol
LogP9.31
Rot. Bonds9

About (1S,3S,3aR,7aR)-2-[4-[(1R,3R,3aS,7aS)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphol-2-yl]butyl]-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphole 1-oxide

(1S,3S,3aR,7aR)-2-[4-[(1R,3R,3aS,7aS)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphol-2-yl]butyl]-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphole 1-oxide (PubChem CID 16665134) has the molecular formula C42H42N2O2P2 and a molecular weight of 668.76 g/mol. Its IUPAC name is (1S,3S,3aR,7aR)-2-[4-[(1R,3R,3aS,7aS)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphol-2-yl]butyl]-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphole 1-oxide.

Molecular Properties

Compound Name(1S,3S,3aR,7aR)-2-[4-[(1R,3R,3aS,7aS)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphol-2-yl]butyl]-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphole 1-oxide
PubChem CID16665134
Molecular FormulaC42H42N2O2P2
Molecular Weight668.76 g/mol
Exact Mass668.27
IUPAC Name(1S,3S,3aR,7aR)-2-[4-[(1R,3R,3aS,7aS)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphol-2-yl]butyl]-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphole 1-oxide
SMILESO=[P@]1(c2ccccc2)[C@@H]2C=CC=C[C@@H]2[C@@H](c2ccccc2)N1CCCCN1[C@@H](c2ccccc2)[C@@H]2C=CC=C[C@@H]2[P@@]1(=O)c1ccccc1
InChIInChI=1S/C42H42N2O2P2/c45-47(35-23-9-3-10-24-35)39-29-15-13-27-37(39)41(33-19-5-1-6-20-33)43(47)31-17-18-32-44-42(34-21-7-2-8-22-34)38-28-14-16-30-40(38)48(44,46)36-25-11-4-12-26-36/h1-16,19-30,37-42H,17-18,31-32H2/t37-,38+,39+,40-,41+,42-,47+,48-
InChIKeyXGSIVOFNVJLPKI-UVJUKFPRSA-N
XLogP9.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.76
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3S,3aR,7aR)-2-[4-[(1R,3R,3aS,7aS)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphol-2-yl]butyl]-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphole 1-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aR,7aR)-2-[4-[(1R,3R,3aS,7aS)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphol-2-yl]butyl]-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphole 1-oxide?
The IUPAC name of (1S,3S,3aR,7aR)-2-[4-[(1R,3R,3aS,7aS)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphol-2-yl]butyl]-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphole 1-oxide (CID 16665134) is (1S,3S,3aR,7aR)-2-[4-[(1R,3R,3aS,7aS)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphol-2-yl]butyl]-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphole 1-oxide.
What is the SMILES notation for (1S,3S,3aR,7aR)-2-[4-[(1R,3R,3aS,7aS)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphol-2-yl]butyl]-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphole 1-oxide?
The canonical SMILES for (1S,3S,3aR,7aR)-2-[4-[(1R,3R,3aS,7aS)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphol-2-yl]butyl]-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphole 1-oxide is O=[P@]1(c2ccccc2)[C@@H]2C=CC=C[C@@H]2[C@@H](c2ccccc2)N1CCCCN1[C@@H](c2ccccc2)[C@@H]2C=CC=C[C@@H]2[P@@]1(=O)c1ccccc1.
What is the InChIKey of (1S,3S,3aR,7aR)-2-[4-[(1R,3R,3aS,7aS)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphol-2-yl]butyl]-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphole 1-oxide?
The InChIKey is XGSIVOFNVJLPKI-UVJUKFPRSA-N. The full InChI is InChI=1S/C42H42N2O2P2/c45-47(35-23-9-3-10-24-35)39-29-15-13-27-37(39)41(33-19-5-1-6-20-33)43(47)31-17-18-32-44-42(34-21-7-2-8-22-34)38-28-14-16-30-40(38)48(44,46)36-25-11-4-12-26-36/h1-16,19-30,37-42H,17-18,31-32H2/t37-,38+,39+,40-,41+,42-,47+,48-.
What are the key properties of (1S,3S,3aR,7aR)-2-[4-[(1R,3R,3aS,7aS)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphol-2-yl]butyl]-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphole 1-oxide?
(1S,3S,3aR,7aR)-2-[4-[(1R,3R,3aS,7aS)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphol-2-yl]butyl]-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphole 1-oxide has a molecular weight of 668.76 g/mol, XLogP of 9.31, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aR,7aR)-2-[4-[(1R,3R,3aS,7aS)-1-oxo-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphol-2-yl]butyl]-1,3-diphenyl-3a,7a-dihydro-3H-2,1lambda5-benzazaphosphole 1-oxide is sourced from PubChem (CID 16665134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).