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-3-yl-phenyl-pyridin-3-yl-sulfanylidene-λ5-phosphane

C30H20N3PS — CID 134336338

About 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-3-yl-phenyl-pyridin-3-yl-sulfanylidene-λ5-phosphane

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-3-yl-phenyl-pyridin-3-yl-sulfanylidene-λ5-phosphane (PubChem CID 134336338) has the molecular formula C30H20N3PS and a molecular weight of 485.55 g/mol. Its IUPAC name is 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-3-yl-phenyl-pyridin-3-yl-sulfanylidene-λ5-phosphane.

Molecular Properties

• Compound Name: 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-3-yl-phenyl-pyridin-3-yl-sulfanylidene-λ5-phosphane
• PubChem CID: 134336338
• Molecular Formula: C30H20N3PS
• Molecular Weight: 485.55 g/mol
• Exact Mass: 485.11
• IUPAC Name: 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-3-yl-phenyl-pyridin-3-yl-sulfanylidene-λ5-phosphane
• SMILES: S=P(c1ccccc1)(c1cccnc1)c1cccc2c3ccccc3n3c4ccccc4nc3c12
• InChI: InChI=1S/C30H20N3PS/c35-34(21-10-2-1-3-11-21,22-12-9-19-31-20-22)28-18-8-14-24-23-13-4-6-16-26(23)33-27-17-7-5-15-25(27)32-30(33)29(24)28/h1-20H
• InChIKey: ZOPDBTCDVBTWEB-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 30.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.55
LogP ≤ 5	5.94
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 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-3-yl-phenyl-pyridin-3-yl-sulfanylidene-λ5-phosphane?

The IUPAC name of 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-3-yl-phenyl-pyridin-3-yl-sulfanylidene-λ5-phosphane (CID 134336338) is 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-3-yl-phenyl-pyridin-3-yl-sulfanylidene-λ5-phosphane.

What is the SMILES notation for 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-3-yl-phenyl-pyridin-3-yl-sulfanylidene-λ5-phosphane?

The canonical SMILES for 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-3-yl-phenyl-pyridin-3-yl-sulfanylidene-λ5-phosphane is S=P(c1ccccc1)(c1cccnc1)c1cccc2c3ccccc3n3c4ccccc4nc3c12.

What is the InChIKey of 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-3-yl-phenyl-pyridin-3-yl-sulfanylidene-λ5-phosphane?

The InChIKey is ZOPDBTCDVBTWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N3PS/c35-34(21-10-2-1-3-11-21,22-12-9-19-31-20-22)28-18-8-14-24-23-13-4-6-16-26(23)33-27-17-7-5-15-25(27)32-30(33)29(24)28/h1-20H.

What are the key properties of 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-3-yl-phenyl-pyridin-3-yl-sulfanylidene-λ5-phosphane?

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-3-yl-phenyl-pyridin-3-yl-sulfanylidene-λ5-phosphane has a molecular weight of 485.55 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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-3-yl-phenyl-pyridin-3-yl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 134336338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).