4-[4-[3-(9-phenanthren-9-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

C62H37N3 — CID 118179769

About 4-[4-[3-(9-phenanthren-9-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-phenanthren-9-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 118179769) has the molecular formula C62H37N3 and a molecular weight of 824.00 g/mol. Its IUPAC name is 4-[4-[3-(9-phenanthren-9-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-phenanthren-9-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: 118179769
• Molecular Formula: C62H37N3
• Molecular Weight: 824.00 g/mol
• Exact Mass: 823.30
• IUPAC Name: 4-[4-[3-(9-phenanthren-9-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)cc(-n1c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5ccc6c7cccc8c9ccccc9n(c6c5)c87)cc4)ccc31)c1ccccc12
• InChI: InChI=1S/C62H37N3/c1-2-13-44-42(12-1)37-60(46-15-4-3-14-45(44)46)64-56-22-9-7-18-49(56)54-35-40(28-33-59(54)64)39-27-32-58-53(34-39)48-17-6-8-21-55(48)63(58)43-29-24-38(25-30-43)41-26-31-50-52-20-11-19-51-47-16-5-10-23-57(47)65(62(51)52)61(50)36-41/h1-37H
• InChIKey: VHVUVFYUDFJTKZ-UHFFFAOYSA-N
• XLogP: 16.67
• TPSA: 14.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.00
LogP ≤ 5	16.67
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-phenanthren-9-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-phenanthren-9-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 118179769) is 4-[4-[3-(9-phenanthren-9-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-phenanthren-9-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-phenanthren-9-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)cc(-n1c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5ccc6c7cccc8c9ccccc9n(c6c5)c87)cc4)ccc31)c1ccccc12.

What is the InChIKey of 4-[4-[3-(9-phenanthren-9-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 VHVUVFYUDFJTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H37N3/c1-2-13-44-42(12-1)37-60(46-15-4-3-14-45(44)46)64-56-22-9-7-18-49(56)54-35-40(28-33-59(54)64)39-27-32-58-53(34-39)48-17-6-8-21-55(48)63(58)43-29-24-38(25-30-43)41-26-31-50-52-20-11-19-51-47-16-5-10-23-57(47)65(62(51)52)61(50)36-41/h1-37H.

What are the key properties of 4-[4-[3-(9-phenanthren-9-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-phenanthren-9-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 824.00 g/mol, XLogP of 16.67, 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-phenanthren-9-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 118179769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).