9-phenyl-N-(9-phenylcarbazol-3-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-3-amine

C61H38N4S — CID 129123899

About 9-phenyl-N-(9-phenylcarbazol-3-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-3-amine

9-phenyl-N-(9-phenylcarbazol-3-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-3-amine (PubChem CID 129123899) has the molecular formula C61H38N4S and a molecular weight of 859.07 g/mol. Its IUPAC name is 9-phenyl-N-(9-phenylcarbazol-3-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-3-amine.

Molecular Properties

• Compound Name: 9-phenyl-N-(9-phenylcarbazol-3-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-3-amine
• PubChem CID: 129123899
• Molecular Formula: C61H38N4S
• Molecular Weight: 859.07 g/mol
• Exact Mass: 858.28
• IUPAC Name: 9-phenyl-N-(9-phenylcarbazol-3-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-3-amine
• SMILES: c1ccc(-n2c3ccccc3c3cc(N(c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)cc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1
• InChI: InChI=1S/C61H38N4S/c1-3-15-40(16-4-1)64-54-24-12-8-19-45(54)51-37-43(31-35-56(51)64)63(44-32-36-57-52(38-44)46-20-9-13-25-55(46)65(57)41-17-5-2-6-18-41)42-29-27-39(28-30-42)60-50-34-33-48-47-21-10-14-26-58(47)66-61(48)59(50)49-22-7-11-23-53(49)62-60/h1-38H
• InChIKey: FSFOFMBIWRALDO-UHFFFAOYSA-N
• XLogP: 17.09
• TPSA: 25.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.07
LogP ≤ 5	17.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-N-(9-phenylcarbazol-3-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-3-amine?

The IUPAC name of 9-phenyl-N-(9-phenylcarbazol-3-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-3-amine (CID 129123899) is 9-phenyl-N-(9-phenylcarbazol-3-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-3-amine.

What is the SMILES notation for 9-phenyl-N-(9-phenylcarbazol-3-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-3-amine?

The canonical SMILES for 9-phenyl-N-(9-phenylcarbazol-3-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-3-amine is c1ccc(-n2c3ccccc3c3cc(N(c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)cc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1.

What is the InChIKey of 9-phenyl-N-(9-phenylcarbazol-3-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-3-amine?

The InChIKey is FSFOFMBIWRALDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38N4S/c1-3-15-40(16-4-1)64-54-24-12-8-19-45(54)51-37-43(31-35-56(51)64)63(44-32-36-57-52(38-44)46-20-9-13-25-55(46)65(57)41-17-5-2-6-18-41)42-29-27-39(28-30-42)60-50-34-33-48-47-21-10-14-26-58(47)66-61(48)59(50)49-22-7-11-23-53(49)62-60/h1-38H.

What are the key properties of 9-phenyl-N-(9-phenylcarbazol-3-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-3-amine?

9-phenyl-N-(9-phenylcarbazol-3-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-3-amine has a molecular weight of 859.07 g/mol, XLogP of 17.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-N-(9-phenylcarbazol-3-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-3-amine is sourced from PubChem (CID 129123899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).