9-phenyl-N-(4-phenylphenyl)-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

C55H35N3S — CID 129124330

About 9-phenyl-N-(4-phenylphenyl)-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-(4-phenylphenyl)-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 129124330) has the molecular formula C55H35N3S and a molecular weight of 769.97 g/mol. Its IUPAC name is 9-phenyl-N-(4-phenylphenyl)-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-(4-phenylphenyl)-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: 129124330
• Molecular Formula: C55H35N3S
• Molecular Weight: 769.97 g/mol
• Exact Mass: 769.26
• IUPAC Name: 9-phenyl-N-(4-phenylphenyl)-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(-c2ccc(N(c3ccc(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)cc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C55H35N3S/c1-3-13-36(14-4-1)37-23-27-40(28-24-37)57(42-31-34-51-48(35-42)43-17-8-11-21-50(43)58(51)39-15-5-2-6-16-39)41-29-25-38(26-30-41)54-47-33-32-45-44-18-9-12-22-52(44)59-55(45)53(47)46-19-7-10-20-49(46)56-54/h1-35H
• InChIKey: IFFOGZUBWVPZIO-UHFFFAOYSA-N
• XLogP: 15.66
• TPSA: 21.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.97
LogP ≤ 5	15.66
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 9-phenyl-N-(4-phenylphenyl)-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-(4-phenylphenyl)-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 129124330) is 9-phenyl-N-(4-phenylphenyl)-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-(4-phenylphenyl)-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-(4-phenylphenyl)-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(-c2ccc(N(c3ccc(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)cc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)cc1.

What is the InChIKey of 9-phenyl-N-(4-phenylphenyl)-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 IFFOGZUBWVPZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N3S/c1-3-13-36(14-4-1)37-23-27-40(28-24-37)57(42-31-34-51-48(35-42)43-17-8-11-21-50(43)58(51)39-15-5-2-6-16-39)41-29-25-38(26-30-41)54-47-33-32-45-44-18-9-12-22-52(44)59-55(45)53(47)46-19-7-10-20-49(46)56-54/h1-35H.

What are the key properties of 9-phenyl-N-(4-phenylphenyl)-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-(4-phenylphenyl)-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 769.97 g/mol, XLogP of 15.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-N-(4-phenylphenyl)-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 129124330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).