3-carbazol-9-yl-9-[6-[(3E)-hexa-1,3,5-trien-3-yl]-4-[4-[3-[(3Z)-hexa-1,3,5-trien-2-yl]-5-phenylphenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylcyclohexa-1,3-dien-1-yl]-6-isocyanocarbazole

C76H54N6 — CID 155623014

About 3-carbazol-9-yl-9-[6-[(3E)-hexa-1,3,5-trien-3-yl]-4-[4-[3-[(3Z)-hexa-1,3,5-trien-2-yl]-5-phenylphenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylcyclohexa-1,3-dien-1-yl]-6-isocyanocarbazole

3-carbazol-9-yl-9-[6-[(3E)-hexa-1,3,5-trien-3-yl]-4-[4-[3-[(3Z)-hexa-1,3,5-trien-2-yl]-5-phenylphenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylcyclohexa-1,3-dien-1-yl]-6-isocyanocarbazole (PubChem CID 155623014) has the molecular formula C76H54N6 and a molecular weight of 1051.31 g/mol. Its IUPAC name is 3-carbazol-9-yl-9-[6-[(3E)-hexa-1,3,5-trien-3-yl]-4-[4-[3-[(3Z)-hexa-1,3,5-trien-2-yl]-5-phenylphenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylcyclohexa-1,3-dien-1-yl]-6-isocyanocarbazole.

Molecular Properties

• Compound Name: 3-carbazol-9-yl-9-[6-[(3E)-hexa-1,3,5-trien-3-yl]-4-[4-[3-[(3Z)-hexa-1,3,5-trien-2-yl]-5-phenylphenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylcyclohexa-1,3-dien-1-yl]-6-isocyanocarbazole
• PubChem CID: 155623014
• Molecular Formula: C76H54N6
• Molecular Weight: 1051.31 g/mol
• Exact Mass: 1050.44
• IUPAC Name: 3-carbazol-9-yl-9-[6-[(3E)-hexa-1,3,5-trien-3-yl]-4-[4-[3-[(3Z)-hexa-1,3,5-trien-2-yl]-5-phenylphenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylcyclohexa-1,3-dien-1-yl]-6-isocyanocarbazole
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc(-n3c4ccccc4c4ccccc43)ccc1n2C1=C(c2ccccc2)C=C(c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3cc(C(=C)/C=C\C=C)cc(-c4ccccc4)c3)n2)CC1/C(C=C)=C/C=C
• InChI: InChI=1S/C76H54N6/c1-6-9-24-50(4)57-43-58(53-27-15-11-16-28-53)45-59(44-57)75-78-74(56-37-35-54(36-38-56)52-25-13-10-14-26-52)79-76(80-75)60-46-65(51(8-3)23-7-2)73(66(47-60)55-29-17-12-18-30-55)82-71-41-39-61(77-5)48-67(71)68-49-62(40-42-72(68)82)81-69-33-21-19-31-63(69)64-32-20-22-34-70(64)81/h6-45,47-49,65H,1-4,46H2/b24-9-,51-23+
• InChIKey: ALOJRBBFDAOKLD-XAOPRJRJSA-N
• XLogP: 19.82
• TPSA: 52.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.31
LogP ≤ 5	19.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-carbazol-9-yl-9-[6-[(3E)-hexa-1,3,5-trien-3-yl]-4-[4-[3-[(3Z)-hexa-1,3,5-trien-2-yl]-5-phenylphenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylcyclohexa-1,3-dien-1-yl]-6-isocyanocarbazole?

The IUPAC name of 3-carbazol-9-yl-9-[6-[(3E)-hexa-1,3,5-trien-3-yl]-4-[4-[3-[(3Z)-hexa-1,3,5-trien-2-yl]-5-phenylphenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylcyclohexa-1,3-dien-1-yl]-6-isocyanocarbazole (CID 155623014) is 3-carbazol-9-yl-9-[6-[(3E)-hexa-1,3,5-trien-3-yl]-4-[4-[3-[(3Z)-hexa-1,3,5-trien-2-yl]-5-phenylphenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylcyclohexa-1,3-dien-1-yl]-6-isocyanocarbazole.

What is the SMILES notation for 3-carbazol-9-yl-9-[6-[(3E)-hexa-1,3,5-trien-3-yl]-4-[4-[3-[(3Z)-hexa-1,3,5-trien-2-yl]-5-phenylphenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylcyclohexa-1,3-dien-1-yl]-6-isocyanocarbazole?

The canonical SMILES for 3-carbazol-9-yl-9-[6-[(3E)-hexa-1,3,5-trien-3-yl]-4-[4-[3-[(3Z)-hexa-1,3,5-trien-2-yl]-5-phenylphenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylcyclohexa-1,3-dien-1-yl]-6-isocyanocarbazole is [C-]#[N+]c1ccc2c(c1)c1cc(-n3c4ccccc4c4ccccc43)ccc1n2C1=C(c2ccccc2)C=C(c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3cc(C(=C)/C=C\C=C)cc(-c4ccccc4)c3)n2)CC1/C(C=C)=C/C=C.

What is the InChIKey of 3-carbazol-9-yl-9-[6-[(3E)-hexa-1,3,5-trien-3-yl]-4-[4-[3-[(3Z)-hexa-1,3,5-trien-2-yl]-5-phenylphenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylcyclohexa-1,3-dien-1-yl]-6-isocyanocarbazole?

The InChIKey is ALOJRBBFDAOKLD-XAOPRJRJSA-N. The full InChI is InChI=1S/C76H54N6/c1-6-9-24-50(4)57-43-58(53-27-15-11-16-28-53)45-59(44-57)75-78-74(56-37-35-54(36-38-56)52-25-13-10-14-26-52)79-76(80-75)60-46-65(51(8-3)23-7-2)73(66(47-60)55-29-17-12-18-30-55)82-71-41-39-61(77-5)48-67(71)68-49-62(40-42-72(68)82)81-69-33-21-19-31-63(69)64-32-20-22-34-70(64)81/h6-45,47-49,65H,1-4,46H2/b24-9-,51-23+.

What are the key properties of 3-carbazol-9-yl-9-[6-[(3E)-hexa-1,3,5-trien-3-yl]-4-[4-[3-[(3Z)-hexa-1,3,5-trien-2-yl]-5-phenylphenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylcyclohexa-1,3-dien-1-yl]-6-isocyanocarbazole?

3-carbazol-9-yl-9-[6-[(3E)-hexa-1,3,5-trien-3-yl]-4-[4-[3-[(3Z)-hexa-1,3,5-trien-2-yl]-5-phenylphenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylcyclohexa-1,3-dien-1-yl]-6-isocyanocarbazole has a molecular weight of 1051.31 g/mol, XLogP of 19.82, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-carbazol-9-yl-9-[6-[(3E)-hexa-1,3,5-trien-3-yl]-4-[4-[3-[(3Z)-hexa-1,3,5-trien-2-yl]-5-phenylphenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylcyclohexa-1,3-dien-1-yl]-6-isocyanocarbazole is sourced from PubChem (CID 155623014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).