14-phenyl-11-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-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

C61H37N3S — CID 138513309

About 14-phenyl-11-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-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-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-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 138513309) has the molecular formula C61H37N3S and a molecular weight of 844.06 g/mol. Its IUPAC name is 14-phenyl-11-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-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-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-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: 138513309
• Molecular Formula: C61H37N3S
• Molecular Weight: 844.06 g/mol
• Exact Mass: 843.27
• IUPAC Name: 14-phenyl-11-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-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(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cc6c(-c7ccccc7)nc7ccccc7c6c6c5sc5ccccc56)ccc43)cc2)cc1
• InChI: InChI=1S/C61H37N3S/c1-3-15-38(16-4-1)39-27-31-43(32-28-39)63-52-24-12-8-19-44(52)48-35-41(29-33-54(48)63)42-30-34-55-49(36-42)45-20-9-13-25-53(45)64(55)56-37-50-58(59-47-22-10-14-26-57(47)65-61(56)59)46-21-7-11-23-51(46)62-60(50)40-17-5-2-6-18-40/h1-37H
• InChIKey: HOKDCVMCHZXNML-UHFFFAOYSA-N
• XLogP: 16.95
• TPSA: 22.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.06
LogP ≤ 5	16.95
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-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-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-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-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 138513309) is 14-phenyl-11-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-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-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-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-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-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(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cc6c(-c7ccccc7)nc7ccccc7c6c6c5sc5ccccc56)ccc43)cc2)cc1.

What is the InChIKey of 14-phenyl-11-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-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 HOKDCVMCHZXNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N3S/c1-3-15-38(16-4-1)39-27-31-43(32-28-39)63-52-24-12-8-19-44(52)48-35-41(29-33-54(48)63)42-30-34-55-49(36-42)45-20-9-13-25-53(45)64(55)56-37-50-58(59-47-22-10-14-26-57(47)65-61(56)59)46-21-7-11-23-51(46)62-60(50)40-17-5-2-6-18-40/h1-37H.

What are the key properties of 14-phenyl-11-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-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-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-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 844.06 g/mol, XLogP of 16.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-phenyl-11-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-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 138513309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).