[3-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)quinolin-6-yl]-diphenyl-sulfanylidene-λ5-phosphane

C40H26N3PS — CID 163989074

About [3-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)quinolin-6-yl]-diphenyl-sulfanylidene-λ5-phosphane

[3-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)quinolin-6-yl]-diphenyl-sulfanylidene-λ5-phosphane (PubChem CID 163989074) has the molecular formula C40H26N3PS and a molecular weight of 611.71 g/mol. Its IUPAC name is [3-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)quinolin-6-yl]-diphenyl-sulfanylidene-λ5-phosphane.

Molecular Properties

• Compound Name: [3-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)quinolin-6-yl]-diphenyl-sulfanylidene-λ5-phosphane
• PubChem CID: 163989074
• Molecular Formula: C40H26N3PS
• Molecular Weight: 611.71 g/mol
• Exact Mass: 611.16
• IUPAC Name: [3-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)quinolin-6-yl]-diphenyl-sulfanylidene-λ5-phosphane
• SMILES: S=P(c1ccccc1)(c1ccccc1)c1ccc2ncc(-c3ccc4c(c3)nc3c5ccccc5c5ccccc5n43)cc2c1
• InChI: InChI=1S/C40H26N3PS/c45-44(30-11-3-1-4-12-30,31-13-5-2-6-14-31)32-20-21-36-28(24-32)23-29(26-41-36)27-19-22-39-37(25-27)42-40-35-17-8-7-15-33(35)34-16-9-10-18-38(34)43(39)40/h1-26H
• InChIKey: TYYVQEYTOJMTRO-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 30.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.71
LogP ≤ 5	8.76
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 [3-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)quinolin-6-yl]-diphenyl-sulfanylidene-λ5-phosphane?

The IUPAC name of [3-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)quinolin-6-yl]-diphenyl-sulfanylidene-λ5-phosphane (CID 163989074) is [3-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)quinolin-6-yl]-diphenyl-sulfanylidene-λ5-phosphane.

What is the SMILES notation for [3-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)quinolin-6-yl]-diphenyl-sulfanylidene-λ5-phosphane?

The canonical SMILES for [3-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)quinolin-6-yl]-diphenyl-sulfanylidene-λ5-phosphane is S=P(c1ccccc1)(c1ccccc1)c1ccc2ncc(-c3ccc4c(c3)nc3c5ccccc5c5ccccc5n43)cc2c1.

What is the InChIKey of [3-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)quinolin-6-yl]-diphenyl-sulfanylidene-λ5-phosphane?

The InChIKey is TYYVQEYTOJMTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N3PS/c45-44(30-11-3-1-4-12-30,31-13-5-2-6-14-31)32-20-21-36-28(24-32)23-29(26-41-36)27-19-22-39-37(25-27)42-40-35-17-8-7-15-33(35)34-16-9-10-18-38(34)43(39)40/h1-26H.

What are the key properties of [3-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)quinolin-6-yl]-diphenyl-sulfanylidene-λ5-phosphane?

[3-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)quinolin-6-yl]-diphenyl-sulfanylidene-λ5-phosphane has a molecular weight of 611.71 g/mol, XLogP of 8.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)quinolin-6-yl]-diphenyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 163989074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).