14-phenyl-11-(6-pyridin-2-yl-3-pyridinyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

C35H21N3S — CID 138513426

About 14-phenyl-11-(6-pyridin-2-yl-3-pyridinyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

14-phenyl-11-(6-pyridin-2-yl-3-pyridinyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (PubChem CID 138513426) has the molecular formula C35H21N3S and a molecular weight of 515.64 g/mol. Its IUPAC name is 14-phenyl-11-(6-pyridin-2-yl-3-pyridinyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-phenyl-11-(6-pyridin-2-yl-3-pyridinyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
• PubChem CID: 138513426
• Molecular Formula: C35H21N3S
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.15
• IUPAC Name: 14-phenyl-11-(6-pyridin-2-yl-3-pyridinyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc3ccccc3c3c2cc(-c2ccc(-c4ccccn4)nc2)c2sc4ccccc4c23)cc1
• InChI: InChI=1S/C35H21N3S/c1-2-10-22(11-3-1)34-27-20-26(23-17-18-30(37-21-23)29-15-8-9-19-36-29)35-33(25-13-5-7-16-31(25)39-35)32(27)24-12-4-6-14-28(24)38-34/h1-21H
• InChIKey: HRMPWZVOYAYQPA-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-phenyl-11-(6-pyridin-2-yl-3-pyridinyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The IUPAC name of 14-phenyl-11-(6-pyridin-2-yl-3-pyridinyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (CID 138513426) is 14-phenyl-11-(6-pyridin-2-yl-3-pyridinyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

What is the SMILES notation for 14-phenyl-11-(6-pyridin-2-yl-3-pyridinyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The canonical SMILES for 14-phenyl-11-(6-pyridin-2-yl-3-pyridinyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is c1ccc(-c2nc3ccccc3c3c2cc(-c2ccc(-c4ccccn4)nc2)c2sc4ccccc4c23)cc1.

What is the InChIKey of 14-phenyl-11-(6-pyridin-2-yl-3-pyridinyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The InChIKey is HRMPWZVOYAYQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N3S/c1-2-10-22(11-3-1)34-27-20-26(23-17-18-30(37-21-23)29-15-8-9-19-36-29)35-33(25-13-5-7-16-31(25)39-35)32(27)24-12-4-6-14-28(24)38-34/h1-21H.

What are the key properties of 14-phenyl-11-(6-pyridin-2-yl-3-pyridinyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

14-phenyl-11-(6-pyridin-2-yl-3-pyridinyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene has a molecular weight of 515.64 g/mol, XLogP of 9.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-phenyl-11-(6-pyridin-2-yl-3-pyridinyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is sourced from PubChem (CID 138513426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).