11-[(3E)-hexa-1,3,5-trien-3-yl]-8-[9-[6-[5-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylnaphthalen-1-yl]naphthalen-2-yl]carbazol-2-yl]benzo[a]carbazole

C61H44N2 — CID 145210860

About 11-[(3E)-hexa-1,3,5-trien-3-yl]-8-[9-[6-[5-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylnaphthalen-1-yl]naphthalen-2-yl]carbazol-2-yl]benzo[a]carbazole

11-[(3E)-hexa-1,3,5-trien-3-yl]-8-[9-[6-[5-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylnaphthalen-1-yl]naphthalen-2-yl]carbazol-2-yl]benzo[a]carbazole (PubChem CID 145210860) has the molecular formula C61H44N2 and a molecular weight of 805.04 g/mol. Its IUPAC name is 11-[(3E)-hexa-1,3,5-trien-3-yl]-8-[9-[6-[5-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylnaphthalen-1-yl]naphthalen-2-yl]carbazol-2-yl]benzo[a]carbazole.

Molecular Properties

• Compound Name: 11-[(3E)-hexa-1,3,5-trien-3-yl]-8-[9-[6-[5-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylnaphthalen-1-yl]naphthalen-2-yl]carbazol-2-yl]benzo[a]carbazole
• PubChem CID: 145210860
• Molecular Formula: C61H44N2
• Molecular Weight: 805.04 g/mol
• Exact Mass: 804.35
• IUPAC Name: 11-[(3E)-hexa-1,3,5-trien-3-yl]-8-[9-[6-[5-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylnaphthalen-1-yl]naphthalen-2-yl]carbazol-2-yl]benzo[a]carbazole
• SMILES: C=C/C=C(\C=C)c1cccc2c(-c3ccc4cc(-n5c6ccccc6c6ccc(-c7ccc8c(c7)c7ccc9ccccc9c7n8/C(C=C)=C/C=C)cc65)ccc4c3)ccc(C)c12
• InChI: InChI=1S/C61H44N2/c1-6-15-40(8-3)50-20-14-21-54-49(31-23-39(5)60(50)54)46-25-24-43-36-48(30-26-42(43)35-46)62-57-22-13-12-19-52(57)53-32-28-45(38-59(53)62)44-29-34-58-56(37-44)55-33-27-41-17-10-11-18-51(41)61(55)63(58)47(9-4)16-7-2/h6-38H,1-4H2,5H3/b40-15+,47-16+
• InChIKey: AFPYXNZTFVRAQW-BMDHLANMSA-N
• XLogP: 16.96
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.04
LogP ≤ 5	16.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[(3E)-hexa-1,3,5-trien-3-yl]-8-[9-[6-[5-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylnaphthalen-1-yl]naphthalen-2-yl]carbazol-2-yl]benzo[a]carbazole?

The IUPAC name of 11-[(3E)-hexa-1,3,5-trien-3-yl]-8-[9-[6-[5-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylnaphthalen-1-yl]naphthalen-2-yl]carbazol-2-yl]benzo[a]carbazole (CID 145210860) is 11-[(3E)-hexa-1,3,5-trien-3-yl]-8-[9-[6-[5-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylnaphthalen-1-yl]naphthalen-2-yl]carbazol-2-yl]benzo[a]carbazole.

What is the SMILES notation for 11-[(3E)-hexa-1,3,5-trien-3-yl]-8-[9-[6-[5-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylnaphthalen-1-yl]naphthalen-2-yl]carbazol-2-yl]benzo[a]carbazole?

The canonical SMILES for 11-[(3E)-hexa-1,3,5-trien-3-yl]-8-[9-[6-[5-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylnaphthalen-1-yl]naphthalen-2-yl]carbazol-2-yl]benzo[a]carbazole is C=C/C=C(\C=C)c1cccc2c(-c3ccc4cc(-n5c6ccccc6c6ccc(-c7ccc8c(c7)c7ccc9ccccc9c7n8/C(C=C)=C/C=C)cc65)ccc4c3)ccc(C)c12.

What is the InChIKey of 11-[(3E)-hexa-1,3,5-trien-3-yl]-8-[9-[6-[5-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylnaphthalen-1-yl]naphthalen-2-yl]carbazol-2-yl]benzo[a]carbazole?

The InChIKey is AFPYXNZTFVRAQW-BMDHLANMSA-N. The full InChI is InChI=1S/C61H44N2/c1-6-15-40(8-3)50-20-14-21-54-49(31-23-39(5)60(50)54)46-25-24-43-36-48(30-26-42(43)35-46)62-57-22-13-12-19-52(57)53-32-28-45(38-59(53)62)44-29-34-58-56(37-44)55-33-27-41-17-10-11-18-51(41)61(55)63(58)47(9-4)16-7-2/h6-38H,1-4H2,5H3/b40-15+,47-16+.

What are the key properties of 11-[(3E)-hexa-1,3,5-trien-3-yl]-8-[9-[6-[5-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylnaphthalen-1-yl]naphthalen-2-yl]carbazol-2-yl]benzo[a]carbazole?

11-[(3E)-hexa-1,3,5-trien-3-yl]-8-[9-[6-[5-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylnaphthalen-1-yl]naphthalen-2-yl]carbazol-2-yl]benzo[a]carbazole has a molecular weight of 805.04 g/mol, XLogP of 16.96, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(3E)-hexa-1,3,5-trien-3-yl]-8-[9-[6-[5-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylnaphthalen-1-yl]naphthalen-2-yl]carbazol-2-yl]benzo[a]carbazole is sourced from PubChem (CID 145210860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).