11-[3-(9-naphthalen-1-ylcarbazol-3-yl)carbazol-9-yl]-14-phenyl-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

C59H35N3S — CID 138513304

About 11-[3-(9-naphthalen-1-ylcarbazol-3-yl)carbazol-9-yl]-14-phenyl-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

11-[3-(9-naphthalen-1-ylcarbazol-3-yl)carbazol-9-yl]-14-phenyl-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 138513304) has the molecular formula C59H35N3S and a molecular weight of 818.02 g/mol. Its IUPAC name is 11-[3-(9-naphthalen-1-ylcarbazol-3-yl)carbazol-9-yl]-14-phenyl-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: 11-[3-(9-naphthalen-1-ylcarbazol-3-yl)carbazol-9-yl]-14-phenyl-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: 138513304
• Molecular Formula: C59H35N3S
• Molecular Weight: 818.02 g/mol
• Exact Mass: 817.26
• IUPAC Name: 11-[3-(9-naphthalen-1-ylcarbazol-3-yl)carbazol-9-yl]-14-phenyl-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(-n2c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6ccccc56)ccc42)c2sc4ccccc4c23)cc1
• InChI: InChI=1S/C59H35N3S/c1-2-16-37(17-3-1)58-47-35-54(59-57(44-23-9-13-28-55(44)63-59)56(47)43-22-6-10-24-48(43)60-58)62-51-26-12-8-21-42(51)46-34-39(30-32-53(46)62)38-29-31-52-45(33-38)41-20-7-11-25-50(41)61(52)49-27-14-18-36-15-4-5-19-40(36)49/h1-35H
• InChIKey: LGBMDMGQDLIQPU-UHFFFAOYSA-N
• XLogP: 16.44
• TPSA: 22.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.02
LogP ≤ 5	16.44
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 11-[3-(9-naphthalen-1-ylcarbazol-3-yl)carbazol-9-yl]-14-phenyl-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 11-[3-(9-naphthalen-1-ylcarbazol-3-yl)carbazol-9-yl]-14-phenyl-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 138513304) is 11-[3-(9-naphthalen-1-ylcarbazol-3-yl)carbazol-9-yl]-14-phenyl-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 11-[3-(9-naphthalen-1-ylcarbazol-3-yl)carbazol-9-yl]-14-phenyl-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 11-[3-(9-naphthalen-1-ylcarbazol-3-yl)carbazol-9-yl]-14-phenyl-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(-n2c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6ccccc56)ccc42)c2sc4ccccc4c23)cc1.

What is the InChIKey of 11-[3-(9-naphthalen-1-ylcarbazol-3-yl)carbazol-9-yl]-14-phenyl-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 LGBMDMGQDLIQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H35N3S/c1-2-16-37(17-3-1)58-47-35-54(59-57(44-23-9-13-28-55(44)63-59)56(47)43-22-6-10-24-48(43)60-58)62-51-26-12-8-21-42(51)46-34-39(30-32-53(46)62)38-29-31-52-45(33-38)41-20-7-11-25-50(41)61(52)49-27-14-18-36-15-4-5-19-40(36)49/h1-35H.

What are the key properties of 11-[3-(9-naphthalen-1-ylcarbazol-3-yl)carbazol-9-yl]-14-phenyl-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?

11-[3-(9-naphthalen-1-ylcarbazol-3-yl)carbazol-9-yl]-14-phenyl-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 818.02 g/mol, XLogP of 16.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-(9-naphthalen-1-ylcarbazol-3-yl)carbazol-9-yl]-14-phenyl-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 138513304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).