(1Z,3Z)-6,6-diphenyl-5-(11-phenylindolo[2,3-a]carbazol-12-yl)octa-1,3,7-trien-1-amine;ethane

C46H41N3 — CID 145190227

About (1Z,3Z)-6,6-diphenyl-5-(11-phenylindolo[2,3-a]carbazol-12-yl)octa-1,3,7-trien-1-amine;ethane

(1Z,3Z)-6,6-diphenyl-5-(11-phenylindolo[2,3-a]carbazol-12-yl)octa-1,3,7-trien-1-amine;ethane (PubChem CID 145190227) has the molecular formula C46H41N3 and a molecular weight of 635.86 g/mol. Its IUPAC name is (1Z,3Z)-6,6-diphenyl-5-(11-phenylindolo[2,3-a]carbazol-12-yl)octa-1,3,7-trien-1-amine;ethane.

Molecular Properties

• Compound Name: (1Z,3Z)-6,6-diphenyl-5-(11-phenylindolo[2,3-a]carbazol-12-yl)octa-1,3,7-trien-1-amine;ethane
• PubChem CID: 145190227
• Molecular Formula: C46H41N3
• Molecular Weight: 635.86 g/mol
• Exact Mass: 635.33
• IUPAC Name: (1Z,3Z)-6,6-diphenyl-5-(11-phenylindolo[2,3-a]carbazol-12-yl)octa-1,3,7-trien-1-amine;ethane
• SMILES: C=CC(c1ccccc1)(c1ccccc1)C(/C=C\C=C/N)n1c2ccccc2c2ccc3c4ccccc4n(-c4ccccc4)c3c21.CC
• InChI: InChI=1S/C44H35N3.C2H6/c1-2-44(32-18-6-3-7-19-32,33-20-8-4-9-21-33)41(28-16-17-31-45)47-40-27-15-13-25-36(40)38-30-29-37-35-24-12-14-26-39(35)46(42(37)43(38)47)34-22-10-5-11-23-34;1-2/h2-31,41H,1,45H2;1-2H3/b28-16-,31-17-
• InChIKey: IHNQPNLCCKPNOH-MALQAVGXSA-N
• XLogP: 11.66
• TPSA: 35.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.86
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-6,6-diphenyl-5-(11-phenylindolo[2,3-a]carbazol-12-yl)octa-1,3,7-trien-1-amine;ethane?

The IUPAC name of (1Z,3Z)-6,6-diphenyl-5-(11-phenylindolo[2,3-a]carbazol-12-yl)octa-1,3,7-trien-1-amine;ethane (CID 145190227) is (1Z,3Z)-6,6-diphenyl-5-(11-phenylindolo[2,3-a]carbazol-12-yl)octa-1,3,7-trien-1-amine;ethane.

What is the SMILES notation for (1Z,3Z)-6,6-diphenyl-5-(11-phenylindolo[2,3-a]carbazol-12-yl)octa-1,3,7-trien-1-amine;ethane?

The canonical SMILES for (1Z,3Z)-6,6-diphenyl-5-(11-phenylindolo[2,3-a]carbazol-12-yl)octa-1,3,7-trien-1-amine;ethane is C=CC(c1ccccc1)(c1ccccc1)C(/C=C\C=C/N)n1c2ccccc2c2ccc3c4ccccc4n(-c4ccccc4)c3c21.CC.

What is the InChIKey of (1Z,3Z)-6,6-diphenyl-5-(11-phenylindolo[2,3-a]carbazol-12-yl)octa-1,3,7-trien-1-amine;ethane?

The InChIKey is IHNQPNLCCKPNOH-MALQAVGXSA-N. The full InChI is InChI=1S/C44H35N3.C2H6/c1-2-44(32-18-6-3-7-19-32,33-20-8-4-9-21-33)41(28-16-17-31-45)47-40-27-15-13-25-36(40)38-30-29-37-35-24-12-14-26-39(35)46(42(37)43(38)47)34-22-10-5-11-23-34;1-2/h2-31,41H,1,45H2;1-2H3/b28-16-,31-17-;.

What are the key properties of (1Z,3Z)-6,6-diphenyl-5-(11-phenylindolo[2,3-a]carbazol-12-yl)octa-1,3,7-trien-1-amine;ethane?

(1Z,3Z)-6,6-diphenyl-5-(11-phenylindolo[2,3-a]carbazol-12-yl)octa-1,3,7-trien-1-amine;ethane has a molecular weight of 635.86 g/mol, XLogP of 11.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z,3Z)-6,6-diphenyl-5-(11-phenylindolo[2,3-a]carbazol-12-yl)octa-1,3,7-trien-1-amine;ethane is sourced from PubChem (CID 145190227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).