2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl-diphenyl-sulfanylidene-λ5-phosphane

C39H25N2PS — CID 134341846

About 2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl-diphenyl-sulfanylidene-λ5-phosphane

2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl-diphenyl-sulfanylidene-λ5-phosphane (PubChem CID 134341846) has the molecular formula C39H25N2PS and a molecular weight of 584.68 g/mol. Its IUPAC name is 2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl-diphenyl-sulfanylidene-λ5-phosphane.

Molecular Properties

• Compound Name: 2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl-diphenyl-sulfanylidene-λ5-phosphane
• PubChem CID: 134341846
• Molecular Formula: C39H25N2PS
• Molecular Weight: 584.68 g/mol
• Exact Mass: 584.15
• IUPAC Name: 2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl-diphenyl-sulfanylidene-λ5-phosphane
• SMILES: S=P(c1ccccc1)(c1ccccc1)c1ccc2cc3c4ccc5ccccc5c4c4nc5ccccc5n4c3cc2c1
• InChI: InChI=1S/C39H25N2PS/c43-42(29-12-3-1-4-13-29,30-14-5-2-6-15-30)31-21-19-27-24-34-33-22-20-26-11-7-8-16-32(26)38(33)39-40-35-17-9-10-18-36(35)41(39)37(34)25-28(27)23-31/h1-25H
• InChIKey: UJQAZPHJMYQCSX-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 17.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl-diphenyl-sulfanylidene-λ5-phosphane?

The IUPAC name of 2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl-diphenyl-sulfanylidene-λ5-phosphane (CID 134341846) is 2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl-diphenyl-sulfanylidene-λ5-phosphane.

What is the SMILES notation for 2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl-diphenyl-sulfanylidene-λ5-phosphane?

The canonical SMILES for 2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl-diphenyl-sulfanylidene-λ5-phosphane is S=P(c1ccccc1)(c1ccccc1)c1ccc2cc3c4ccc5ccccc5c4c4nc5ccccc5n4c3cc2c1.

What is the InChIKey of 2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl-diphenyl-sulfanylidene-λ5-phosphane?

The InChIKey is UJQAZPHJMYQCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N2PS/c43-42(29-12-3-1-4-13-29,30-14-5-2-6-15-30)31-21-19-27-24-34-33-22-20-26-11-7-8-16-32(26)38(33)39-40-35-17-9-10-18-36(35)41(39)37(34)25-28(27)23-31/h1-25H.

What are the key properties of 2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl-diphenyl-sulfanylidene-λ5-phosphane?

2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl-diphenyl-sulfanylidene-λ5-phosphane has a molecular weight of 584.68 g/mol, XLogP of 8.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl-diphenyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 134341846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).