4-[4-[3-(9-triphenylen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

C66H39N3 — CID 118179695

About 4-[4-[3-(9-triphenylen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

4-[4-[3-(9-triphenylen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (PubChem CID 118179695) has the molecular formula C66H39N3 and a molecular weight of 874.06 g/mol. Its IUPAC name is 4-[4-[3-(9-triphenylen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

Molecular Properties

• Compound Name: 4-[4-[3-(9-triphenylen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
• PubChem CID: 118179695
• Molecular Formula: C66H39N3
• Molecular Weight: 874.06 g/mol
• Exact Mass: 873.31
• IUPAC Name: 4-[4-[3-(9-triphenylen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
• SMILES: c1ccc2c(c1)c1ccccc1c1cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc(-c6ccc7c8cccc9c%10ccccc%10n(c7c6)c98)cc5)ccc43)ccc21
• InChI: InChI=1S/C66H39N3/c1-2-14-48-46(12-1)47-13-3-4-15-49(47)57-39-45(31-33-50(48)57)68-61-22-9-7-18-53(61)59-37-42(28-35-64(59)68)41-27-34-63-58(36-41)52-17-6-8-21-60(52)67(63)44-29-24-40(25-30-44)43-26-32-54-56-20-11-19-55-51-16-5-10-23-62(51)69(66(55)56)65(54)38-43/h1-39H
• InChIKey: ZZPZZOJPZRGYMM-UHFFFAOYSA-N
• XLogP: 17.82
• TPSA: 14.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.06
LogP ≤ 5	17.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(9-triphenylen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The IUPAC name of 4-[4-[3-(9-triphenylen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (CID 118179695) is 4-[4-[3-(9-triphenylen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

What is the SMILES notation for 4-[4-[3-(9-triphenylen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The canonical SMILES for 4-[4-[3-(9-triphenylen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is c1ccc2c(c1)c1ccccc1c1cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc(-c6ccc7c8cccc9c%10ccccc%10n(c7c6)c98)cc5)ccc43)ccc21.

What is the InChIKey of 4-[4-[3-(9-triphenylen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The InChIKey is ZZPZZOJPZRGYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H39N3/c1-2-14-48-46(12-1)47-13-3-4-15-49(47)57-39-45(31-33-50(48)57)68-61-22-9-7-18-53(61)59-37-42(28-35-64(59)68)41-27-34-63-58(36-41)52-17-6-8-21-60(52)67(63)44-29-24-40(25-30-44)43-26-32-54-56-20-11-19-55-51-16-5-10-23-62(51)69(66(55)56)65(54)38-43/h1-39H.

What are the key properties of 4-[4-[3-(9-triphenylen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

4-[4-[3-(9-triphenylen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene has a molecular weight of 874.06 g/mol, XLogP of 17.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(9-triphenylen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 118179695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).