4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-(9-phenylcarbazol-2-yl)cyclohexa-2,4-dien-1-yl]-N-(5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl)aniline

C66H51N3 — CID 123848779

About 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-(9-phenylcarbazol-2-yl)cyclohexa-2,4-dien-1-yl]-N-(5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl)aniline

4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-(9-phenylcarbazol-2-yl)cyclohexa-2,4-dien-1-yl]-N-(5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl)aniline (PubChem CID 123848779) has the molecular formula C66H51N3 and a molecular weight of 886.15 g/mol. Its IUPAC name is 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-(9-phenylcarbazol-2-yl)cyclohexa-2,4-dien-1-yl]-N-(5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl)aniline.

Molecular Properties

• Compound Name: 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-(9-phenylcarbazol-2-yl)cyclohexa-2,4-dien-1-yl]-N-(5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl)aniline
• PubChem CID: 123848779
• Molecular Formula: C66H51N3
• Molecular Weight: 886.15 g/mol
• Exact Mass: 885.41
• IUPAC Name: 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-(9-phenylcarbazol-2-yl)cyclohexa-2,4-dien-1-yl]-N-(5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl)aniline
• SMILES: C=CC=CC(=C)C(=C)C=CC(=C)C(=C)C=CC(=C)N(c1ccc(-c2ccc3c(c2)c2cccc4c5ccccc5n3c42)cc1)C1C=CC(c2ccc3c4ccccc4n(-c4ccccc4)c3c2)=CC1
• InChI: InChI=1S/C66H51N3/c1-7-8-17-44(2)45(3)26-27-46(4)47(5)28-29-48(6)67(55-38-32-50(33-39-55)52-34-40-58-56-20-12-14-24-62(56)68(65(58)43-52)53-18-10-9-11-19-53)54-36-30-49(31-37-54)51-35-41-64-61(42-51)60-23-16-22-59-57-21-13-15-25-63(57)69(64)66(59)60/h7-38,40-43,55H,1-6,39H2
• InChIKey: CLYUYYDXEARGKD-UHFFFAOYSA-N
• XLogP: 17.41
• TPSA: 12.58 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.15
LogP ≤ 5	17.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-(9-phenylcarbazol-2-yl)cyclohexa-2,4-dien-1-yl]-N-(5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl)aniline?

The IUPAC name of 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-(9-phenylcarbazol-2-yl)cyclohexa-2,4-dien-1-yl]-N-(5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl)aniline (CID 123848779) is 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-(9-phenylcarbazol-2-yl)cyclohexa-2,4-dien-1-yl]-N-(5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl)aniline.

What is the SMILES notation for 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-(9-phenylcarbazol-2-yl)cyclohexa-2,4-dien-1-yl]-N-(5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl)aniline?

The canonical SMILES for 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-(9-phenylcarbazol-2-yl)cyclohexa-2,4-dien-1-yl]-N-(5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl)aniline is C=CC=CC(=C)C(=C)C=CC(=C)C(=C)C=CC(=C)N(c1ccc(-c2ccc3c(c2)c2cccc4c5ccccc5n3c42)cc1)C1C=CC(c2ccc3c4ccccc4n(-c4ccccc4)c3c2)=CC1.

What is the InChIKey of 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-(9-phenylcarbazol-2-yl)cyclohexa-2,4-dien-1-yl]-N-(5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl)aniline?

The InChIKey is CLYUYYDXEARGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H51N3/c1-7-8-17-44(2)45(3)26-27-46(4)47(5)28-29-48(6)67(55-38-32-50(33-39-55)52-34-40-58-56-20-12-14-24-62(56)68(65(58)43-52)53-18-10-9-11-19-53)54-36-30-49(31-37-54)51-35-41-64-61(42-51)60-23-16-22-59-57-21-13-15-25-63(57)69(64)66(59)60/h7-38,40-43,55H,1-6,39H2.

What are the key properties of 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-(9-phenylcarbazol-2-yl)cyclohexa-2,4-dien-1-yl]-N-(5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl)aniline?

4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-(9-phenylcarbazol-2-yl)cyclohexa-2,4-dien-1-yl]-N-(5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl)aniline has a molecular weight of 886.15 g/mol, XLogP of 17.41, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-(9-phenylcarbazol-2-yl)cyclohexa-2,4-dien-1-yl]-N-(5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl)aniline is sourced from PubChem (CID 123848779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).