[6-[naphthalen-2-yl(phenyl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-diphenyl-sulfanylidene-λ5-phosphane

C51H34N2OP2S — CID 134336798

About [6-[naphthalen-2-yl(phenyl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-diphenyl-sulfanylidene-λ5-phosphane

[6-[naphthalen-2-yl(phenyl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-diphenyl-sulfanylidene-λ5-phosphane (PubChem CID 134336798) has the molecular formula C51H34N2OP2S and a molecular weight of 784.86 g/mol. Its IUPAC name is [6-[naphthalen-2-yl(phenyl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-diphenyl-sulfanylidene-λ5-phosphane.

Molecular Properties

• Compound Name: [6-[naphthalen-2-yl(phenyl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-diphenyl-sulfanylidene-λ5-phosphane
• PubChem CID: 134336798
• Molecular Formula: C51H34N2OP2S
• Molecular Weight: 784.86 g/mol
• Exact Mass: 784.19
• IUPAC Name: [6-[naphthalen-2-yl(phenyl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-diphenyl-sulfanylidene-λ5-phosphane
• SMILES: O=P(c1ccccc1)(c1ccc2ccccc2c1)c1ccc2c(c1)nc1c3c4ccccc4ccc3c3ccc(P(=S)(c4ccccc4)c4ccccc4)cc3n21
• InChI: InChI=1S/C51H34N2OP2S/c54-55(38-17-4-1-5-18-38,41-26-24-35-14-10-11-16-37(35)32-41)42-28-31-48-47(33-42)52-51-50-44-23-13-12-15-36(44)25-29-46(50)45-30-27-43(34-49(45)53(48)51)56(57,39-19-6-2-7-20-39)40-21-8-3-9-22-40/h1-34H
• InChIKey: AOROKCNQQXWTRM-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 34.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.86
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[naphthalen-2-yl(phenyl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-diphenyl-sulfanylidene-λ5-phosphane?

The IUPAC name of [6-[naphthalen-2-yl(phenyl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-diphenyl-sulfanylidene-λ5-phosphane (CID 134336798) is [6-[naphthalen-2-yl(phenyl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-diphenyl-sulfanylidene-λ5-phosphane.

What is the SMILES notation for [6-[naphthalen-2-yl(phenyl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-diphenyl-sulfanylidene-λ5-phosphane?

The canonical SMILES for [6-[naphthalen-2-yl(phenyl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-diphenyl-sulfanylidene-λ5-phosphane is O=P(c1ccccc1)(c1ccc2ccccc2c1)c1ccc2c(c1)nc1c3c4ccccc4ccc3c3ccc(P(=S)(c4ccccc4)c4ccccc4)cc3n21.

What is the InChIKey of [6-[naphthalen-2-yl(phenyl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-diphenyl-sulfanylidene-λ5-phosphane?

The InChIKey is AOROKCNQQXWTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N2OP2S/c54-55(38-17-4-1-5-18-38,41-26-24-35-14-10-11-16-37(35)32-41)42-28-31-48-47(33-42)52-51-50-44-23-13-12-15-36(44)25-29-46(50)45-30-27-43(34-49(45)53(48)51)56(57,39-19-6-2-7-20-39)40-21-8-3-9-22-40/h1-34H.

What are the key properties of [6-[naphthalen-2-yl(phenyl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-diphenyl-sulfanylidene-λ5-phosphane?

[6-[naphthalen-2-yl(phenyl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-diphenyl-sulfanylidene-λ5-phosphane has a molecular weight of 784.86 g/mol, XLogP of 10.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[naphthalen-2-yl(phenyl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-diphenyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 134336798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).