14-[3-(3-carbazol-9-ylphenyl)phenyl]-7-isocyano-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

C43H25N3S — CID 140823013

About 14-[3-(3-carbazol-9-ylphenyl)phenyl]-7-isocyano-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

14-[3-(3-carbazol-9-ylphenyl)phenyl]-7-isocyano-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (PubChem CID 140823013) has the molecular formula C43H25N3S and a molecular weight of 615.76 g/mol. Its IUPAC name is 14-[3-(3-carbazol-9-ylphenyl)phenyl]-7-isocyano-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-[3-(3-carbazol-9-ylphenyl)phenyl]-7-isocyano-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
• PubChem CID: 140823013
• Molecular Formula: C43H25N3S
• Molecular Weight: 615.76 g/mol
• Exact Mass: 615.18
• IUPAC Name: 14-[3-(3-carbazol-9-ylphenyl)phenyl]-7-isocyano-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
• SMILES: [C-]#[N+]c1cccc2c1sc1ccc3c(c4ccccc4n3-c3cccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)c3)c12
• InChI: InChI=1S/C43H25N3S/c1-44-35-19-10-18-34-42-40(47-43(34)35)24-23-39-41(42)33-17-4-7-22-38(33)46(39)30-14-9-12-28(26-30)27-11-8-13-29(25-27)45-36-20-5-2-15-31(36)32-16-3-6-21-37(32)45/h2-26H
• InChIKey: ZTZQGGYDMFKYBL-UHFFFAOYSA-N
• XLogP: 12.47
• TPSA: 14.22 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.76
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[3-(3-carbazol-9-ylphenyl)phenyl]-7-isocyano-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The IUPAC name of 14-[3-(3-carbazol-9-ylphenyl)phenyl]-7-isocyano-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (CID 140823013) is 14-[3-(3-carbazol-9-ylphenyl)phenyl]-7-isocyano-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

What is the SMILES notation for 14-[3-(3-carbazol-9-ylphenyl)phenyl]-7-isocyano-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The canonical SMILES for 14-[3-(3-carbazol-9-ylphenyl)phenyl]-7-isocyano-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is [C-]#[N+]c1cccc2c1sc1ccc3c(c4ccccc4n3-c3cccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)c3)c12.

What is the InChIKey of 14-[3-(3-carbazol-9-ylphenyl)phenyl]-7-isocyano-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The InChIKey is ZTZQGGYDMFKYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3S/c1-44-35-19-10-18-34-42-40(47-43(34)35)24-23-39-41(42)33-17-4-7-22-38(33)46(39)30-14-9-12-28(26-30)27-11-8-13-29(25-27)45-36-20-5-2-15-31(36)32-16-3-6-21-37(32)45/h2-26H.

What are the key properties of 14-[3-(3-carbazol-9-ylphenyl)phenyl]-7-isocyano-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

14-[3-(3-carbazol-9-ylphenyl)phenyl]-7-isocyano-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene has a molecular weight of 615.76 g/mol, XLogP of 12.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-(3-carbazol-9-ylphenyl)phenyl]-7-isocyano-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is sourced from PubChem (CID 140823013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).