12-[3-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]carbazol-9-yl]-11-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene

C45H29N3 — CID 145167467

About 12-[3-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]carbazol-9-yl]-11-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene

12-[3-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]carbazol-9-yl]-11-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene (PubChem CID 145167467) has the molecular formula C45H29N3 and a molecular weight of 611.75 g/mol. Its IUPAC name is 12-[3-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]carbazol-9-yl]-11-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene.

Molecular Properties

• Compound Name: 12-[3-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]carbazol-9-yl]-11-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene
• PubChem CID: 145167467
• Molecular Formula: C45H29N3
• Molecular Weight: 611.75 g/mol
• Exact Mass: 611.24
• IUPAC Name: 12-[3-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]carbazol-9-yl]-11-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene
• SMILES: C=C/C=C(\C=C)n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4c(n3)-c3cccc5cccc-4c35)ccc21
• InChI: InChI=1S/C45H29N3/c1-3-11-31(4-2)47-39-18-7-5-14-32(39)37-26-29(20-23-41(37)47)30-21-24-42-38(27-30)33-15-6-8-19-40(33)48(42)43-25-22-35-34-16-9-12-28-13-10-17-36(44(28)34)45(35)46-43/h3-27H,1-2H2/b31-11+
• InChIKey: RBFCKZBFYFKAQK-QFDQHJFZSA-N
• XLogP: 11.97
• TPSA: 22.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.75
LogP ≤ 5	11.97
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 12-[3-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]carbazol-9-yl]-11-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene?

The IUPAC name of 12-[3-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]carbazol-9-yl]-11-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene (CID 145167467) is 12-[3-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]carbazol-9-yl]-11-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene.

What is the SMILES notation for 12-[3-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]carbazol-9-yl]-11-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene?

The canonical SMILES for 12-[3-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]carbazol-9-yl]-11-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene is C=C/C=C(\C=C)n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4c(n3)-c3cccc5cccc-4c35)ccc21.

What is the InChIKey of 12-[3-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]carbazol-9-yl]-11-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene?

The InChIKey is RBFCKZBFYFKAQK-QFDQHJFZSA-N. The full InChI is InChI=1S/C45H29N3/c1-3-11-31(4-2)47-39-18-7-5-14-32(39)37-26-29(20-23-41(37)47)30-21-24-42-38(27-30)33-15-6-8-19-40(33)48(42)43-25-22-35-34-16-9-12-28-13-10-17-36(44(28)34)45(35)46-43/h3-27H,1-2H2/b31-11+.

What are the key properties of 12-[3-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]carbazol-9-yl]-11-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene?

12-[3-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]carbazol-9-yl]-11-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene has a molecular weight of 611.75 g/mol, XLogP of 11.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]carbazol-9-yl]-11-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene is sourced from PubChem (CID 145167467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).