(11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-4-yl)-diphenyl-sulfanylidene-λ5-phosphane

C49H34N2OP2S — CID 148645003

About (11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-4-yl)-diphenyl-sulfanylidene-λ5-phosphane

(11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-4-yl)-diphenyl-sulfanylidene-λ5-phosphane (PubChem CID 148645003) has the molecular formula C49H34N2OP2S and a molecular weight of 760.84 g/mol. Its IUPAC name is (11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-4-yl)-diphenyl-sulfanylidene-λ5-phosphane.

Molecular Properties

• Compound Name: (11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-4-yl)-diphenyl-sulfanylidene-λ5-phosphane
• PubChem CID: 148645003
• Molecular Formula: C49H34N2OP2S
• Molecular Weight: 760.84 g/mol
• Exact Mass: 760.19
• IUPAC Name: (11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-4-yl)-diphenyl-sulfanylidene-λ5-phosphane
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccc2c3ccc(P(=S)(c4ccccc4)c4ccccc4)cc3c3nc4ccc(-c5ccccc5)cc4n3c2c1
• InChI: InChI=1S/C49H34N2OP2S/c52-53(37-18-8-2-9-19-37,38-20-10-3-11-21-38)41-27-30-44-43-29-28-42(54(55,39-22-12-4-13-23-39)40-24-14-5-15-25-40)33-45(43)49-50-46-31-26-36(35-16-6-1-7-17-35)32-48(46)51(49)47(44)34-41/h1-34H
• InChIKey: NKTYXXRTMDBHIO-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 34.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.84
LogP ≤ 5	9.86
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 (11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-4-yl)-diphenyl-sulfanylidene-λ5-phosphane?

The IUPAC name of (11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-4-yl)-diphenyl-sulfanylidene-λ5-phosphane (CID 148645003) is (11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-4-yl)-diphenyl-sulfanylidene-λ5-phosphane.

What is the SMILES notation for (11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-4-yl)-diphenyl-sulfanylidene-λ5-phosphane?

The canonical SMILES for (11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-4-yl)-diphenyl-sulfanylidene-λ5-phosphane is O=P(c1ccccc1)(c1ccccc1)c1ccc2c3ccc(P(=S)(c4ccccc4)c4ccccc4)cc3c3nc4ccc(-c5ccccc5)cc4n3c2c1.

What is the InChIKey of (11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-4-yl)-diphenyl-sulfanylidene-λ5-phosphane?

The InChIKey is NKTYXXRTMDBHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2OP2S/c52-53(37-18-8-2-9-19-37,38-20-10-3-11-21-38)41-27-30-44-43-29-28-42(54(55,39-22-12-4-13-23-39)40-24-14-5-15-25-40)33-45(43)49-50-46-31-26-36(35-16-6-1-7-17-35)32-48(46)51(49)47(44)34-41/h1-34H.

What are the key properties of (11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-4-yl)-diphenyl-sulfanylidene-λ5-phosphane?

(11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-4-yl)-diphenyl-sulfanylidene-λ5-phosphane has a molecular weight of 760.84 g/mol, XLogP of 9.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11-diphenylphosphoryl-17-phenyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-4-yl)-diphenyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 148645003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).