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-[(3E,5Z)-7-carbazol-9-ylhepta-1,3,5-trien-4-yl]-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)aniline

C55H43N3 — CID 118190674

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-[(3E,5Z)-7-carbazol-9-ylhepta-1,3,5-trien-4-yl]-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-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-[(3E,5Z)-7-carbazol-9-ylhepta-1,3,5-trien-4-yl]-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)aniline (PubChem CID 118190674) has the molecular formula C55H43N3 and a molecular weight of 745.97 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-[(3E,5Z)-7-carbazol-9-ylhepta-1,3,5-trien-4-yl]-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-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-[(3E,5Z)-7-carbazol-9-ylhepta-1,3,5-trien-4-yl]-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)aniline
• PubChem CID: 118190674
• Molecular Formula: C55H43N3
• Molecular Weight: 745.97 g/mol
• Exact Mass: 745.35
• 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-[(3E,5Z)-7-carbazol-9-ylhepta-1,3,5-trien-4-yl]-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)aniline
• SMILES: C=C/C=C(\C=C/Cn1c2ccccc2c2ccccc21)N(C1=CC=C(C2=CC=CCC2)CC1)c1ccc(-c2ccc3c(c2)c2cccc4c5ccccc5n3c42)cc1
• InChI: InChI=1S/C55H43N3/c1-2-14-42(17-13-36-56-51-23-9-6-18-45(51)46-19-7-10-24-52(46)56)57(43-31-26-39(27-32-43)38-15-4-3-5-16-38)44-33-28-40(29-34-44)41-30-35-54-50(37-41)49-22-12-21-48-47-20-8-11-25-53(47)58(54)55(48)49/h2-4,6-15,17-26,28-31,33-35,37H,1,5,16,27,32,36H2/b17-13-,42-14+
• InChIKey: LVSVYWJGOFLUSG-SKKAFFNVSA-N
• XLogP: 14.62
• TPSA: 12.58 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.97
LogP ≤ 5	14.62
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-[(3E,5Z)-7-carbazol-9-ylhepta-1,3,5-trien-4-yl]-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-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-[(3E,5Z)-7-carbazol-9-ylhepta-1,3,5-trien-4-yl]-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)aniline (CID 118190674) 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-[(3E,5Z)-7-carbazol-9-ylhepta-1,3,5-trien-4-yl]-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-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-[(3E,5Z)-7-carbazol-9-ylhepta-1,3,5-trien-4-yl]-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-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-[(3E,5Z)-7-carbazol-9-ylhepta-1,3,5-trien-4-yl]-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)aniline is C=C/C=C(\C=C/Cn1c2ccccc2c2ccccc21)N(C1=CC=C(C2=CC=CCC2)CC1)c1ccc(-c2ccc3c(c2)c2cccc4c5ccccc5n3c42)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-[(3E,5Z)-7-carbazol-9-ylhepta-1,3,5-trien-4-yl]-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)aniline?

The InChIKey is LVSVYWJGOFLUSG-SKKAFFNVSA-N. The full InChI is InChI=1S/C55H43N3/c1-2-14-42(17-13-36-56-51-23-9-6-18-45(51)46-19-7-10-24-52(46)56)57(43-31-26-39(27-32-43)38-15-4-3-5-16-38)44-33-28-40(29-34-44)41-30-35-54-50(37-41)49-22-12-21-48-47-20-8-11-25-53(47)58(54)55(48)49/h2-4,6-15,17-26,28-31,33-35,37H,1,5,16,27,32,36H2/b17-13-,42-14+.

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-[(3E,5Z)-7-carbazol-9-ylhepta-1,3,5-trien-4-yl]-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-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-[(3E,5Z)-7-carbazol-9-ylhepta-1,3,5-trien-4-yl]-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)aniline has a molecular weight of 745.97 g/mol, XLogP of 14.62, 9 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-[(3E,5Z)-7-carbazol-9-ylhepta-1,3,5-trien-4-yl]-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)aniline is sourced from PubChem (CID 118190674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).