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-4-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane

C34H22N3PS — CID 134336299

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-4-yl-naphthalen-2-yl-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-4-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane (PubChem CID 134336299) has the molecular formula C34H22N3PS and a molecular weight of 535.61 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-4-yl-naphthalen-2-yl-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-4-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane
• PubChem CID: 134336299
• Molecular Formula: C34H22N3PS
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.13
• 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-4-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane
• SMILES: S=P(c1cccnc1)(c1ccc2ccccc2c1)c1ccc2c3ccccc3n3c4ccccc4nc3c2c1
• InChI: InChI=1S/C34H22N3PS/c39-38(27-10-7-19-35-22-27,25-16-15-23-8-1-2-9-24(23)20-25)26-17-18-28-29-11-3-5-13-32(29)37-33-14-6-4-12-31(33)36-34(37)30(28)21-26/h1-22H
• InChIKey: HKVAAQKQVFSVEE-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 30.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	7.10
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-4-yl-naphthalen-2-yl-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-4-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane (CID 134336299) 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-4-yl-naphthalen-2-yl-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-4-yl-naphthalen-2-yl-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-4-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane is S=P(c1cccnc1)(c1ccc2ccccc2c1)c1ccc2c3ccccc3n3c4ccccc4nc3c2c1.

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-4-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane?

The InChIKey is HKVAAQKQVFSVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N3PS/c39-38(27-10-7-19-35-22-27,25-16-15-23-8-1-2-9-24(23)20-25)26-17-18-28-29-11-3-5-13-32(29)37-33-14-6-4-12-31(33)36-34(37)30(28)21-26/h1-22H.

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-4-yl-naphthalen-2-yl-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-4-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane has a molecular weight of 535.61 g/mol, XLogP of 7.10, 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-4-yl-naphthalen-2-yl-pyridin-3-yl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 134336299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).