[6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)phenanthren-3-yl]-diphenyl-sulfanylidene-λ5-phosphane

C45H29N2PS — CID 163459089

About [6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)phenanthren-3-yl]-diphenyl-sulfanylidene-λ5-phosphane

[6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)phenanthren-3-yl]-diphenyl-sulfanylidene-λ5-phosphane (PubChem CID 163459089) has the molecular formula C45H29N2PS and a molecular weight of 660.78 g/mol. Its IUPAC name is [6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)phenanthren-3-yl]-diphenyl-sulfanylidene-λ5-phosphane.

Molecular Properties

• Compound Name: [6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)phenanthren-3-yl]-diphenyl-sulfanylidene-λ5-phosphane
• PubChem CID: 163459089
• Molecular Formula: C45H29N2PS
• Molecular Weight: 660.78 g/mol
• Exact Mass: 660.18
• IUPAC Name: [6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)phenanthren-3-yl]-diphenyl-sulfanylidene-λ5-phosphane
• SMILES: S=P(c1ccccc1)(c1ccccc1)c1ccc2ccc3ccc(-c4ccc5c(c4)c4ccccc4n4c6ccccc6nc54)cc3c2c1
• InChI: InChI=1S/C45H29N2PS/c49-48(34-11-3-1-4-12-34,35-13-5-2-6-14-35)36-25-23-31-20-19-30-21-22-32(27-39(30)40(31)29-36)33-24-26-38-41(28-33)37-15-7-9-17-43(37)47-44-18-10-8-16-42(44)46-45(38)47/h1-29H
• InChIKey: BNAPRKZWNALZFN-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 17.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.78
LogP ≤ 5	10.52
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_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)phenanthren-3-yl]-diphenyl-sulfanylidene-λ5-phosphane?

The IUPAC name of [6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)phenanthren-3-yl]-diphenyl-sulfanylidene-λ5-phosphane (CID 163459089) is [6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)phenanthren-3-yl]-diphenyl-sulfanylidene-λ5-phosphane.

What is the SMILES notation for [6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)phenanthren-3-yl]-diphenyl-sulfanylidene-λ5-phosphane?

The canonical SMILES for [6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)phenanthren-3-yl]-diphenyl-sulfanylidene-λ5-phosphane is S=P(c1ccccc1)(c1ccccc1)c1ccc2ccc3ccc(-c4ccc5c(c4)c4ccccc4n4c6ccccc6nc54)cc3c2c1.

What is the InChIKey of [6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)phenanthren-3-yl]-diphenyl-sulfanylidene-λ5-phosphane?

The InChIKey is BNAPRKZWNALZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N2PS/c49-48(34-11-3-1-4-12-34,35-13-5-2-6-14-35)36-25-23-31-20-19-30-21-22-32(27-39(30)40(31)29-36)33-24-26-38-41(28-33)37-15-7-9-17-43(37)47-44-18-10-8-16-42(44)46-45(38)47/h1-29H.

What are the key properties of [6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)phenanthren-3-yl]-diphenyl-sulfanylidene-λ5-phosphane?

[6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)phenanthren-3-yl]-diphenyl-sulfanylidene-λ5-phosphane has a molecular weight of 660.78 g/mol, XLogP of 10.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)phenanthren-3-yl]-diphenyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 163459089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).