9-[(2E,4E)-4,6-diphenylhepta-2,4-dien-2-yl]-3-(4,6-diphenylpyrimidin-2-yl)-6-(9-phenylcarbazol-3-yl)carbazole;ethane

C67H54N4 — CID 144573690

About 9-[(2E,4E)-4,6-diphenylhepta-2,4-dien-2-yl]-3-(4,6-diphenylpyrimidin-2-yl)-6-(9-phenylcarbazol-3-yl)carbazole;ethane

9-[(2E,4E)-4,6-diphenylhepta-2,4-dien-2-yl]-3-(4,6-diphenylpyrimidin-2-yl)-6-(9-phenylcarbazol-3-yl)carbazole;ethane (PubChem CID 144573690) has the molecular formula C67H54N4 and a molecular weight of 915.20 g/mol. Its IUPAC name is 9-[(2E,4E)-4,6-diphenylhepta-2,4-dien-2-yl]-3-(4,6-diphenylpyrimidin-2-yl)-6-(9-phenylcarbazol-3-yl)carbazole;ethane.

Molecular Properties

• Compound Name: 9-[(2E,4E)-4,6-diphenylhepta-2,4-dien-2-yl]-3-(4,6-diphenylpyrimidin-2-yl)-6-(9-phenylcarbazol-3-yl)carbazole;ethane
• PubChem CID: 144573690
• Molecular Formula: C67H54N4
• Molecular Weight: 915.20 g/mol
• Exact Mass: 914.43
• IUPAC Name: 9-[(2E,4E)-4,6-diphenylhepta-2,4-dien-2-yl]-3-(4,6-diphenylpyrimidin-2-yl)-6-(9-phenylcarbazol-3-yl)carbazole;ethane
• SMILES: C/C(=C\C(=C/C(C)c1ccccc1)c1ccccc1)n1c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc21.CC
• InChI: InChI=1S/C65H48N4.C2H6/c1-44(46-20-8-3-9-21-46)38-53(47-22-10-4-11-23-47)39-45(2)68-62-35-32-51(50-33-36-64-56(40-50)55-30-18-19-31-61(55)69(64)54-28-16-7-17-29-54)41-57(62)58-42-52(34-37-63(58)68)65-66-59(48-24-12-5-13-25-48)43-60(67-65)49-26-14-6-15-27-49;1-2/h3-44H,1-2H3;1-2H3/b45-39+,53-38+
• InChIKey: QRZVMPLXZXMLNG-APAZFLFLSA-N
• XLogP: 18.12
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.20
LogP ≤ 5	18.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(2E,4E)-4,6-diphenylhepta-2,4-dien-2-yl]-3-(4,6-diphenylpyrimidin-2-yl)-6-(9-phenylcarbazol-3-yl)carbazole;ethane?

The IUPAC name of 9-[(2E,4E)-4,6-diphenylhepta-2,4-dien-2-yl]-3-(4,6-diphenylpyrimidin-2-yl)-6-(9-phenylcarbazol-3-yl)carbazole;ethane (CID 144573690) is 9-[(2E,4E)-4,6-diphenylhepta-2,4-dien-2-yl]-3-(4,6-diphenylpyrimidin-2-yl)-6-(9-phenylcarbazol-3-yl)carbazole;ethane.

What is the SMILES notation for 9-[(2E,4E)-4,6-diphenylhepta-2,4-dien-2-yl]-3-(4,6-diphenylpyrimidin-2-yl)-6-(9-phenylcarbazol-3-yl)carbazole;ethane?

The canonical SMILES for 9-[(2E,4E)-4,6-diphenylhepta-2,4-dien-2-yl]-3-(4,6-diphenylpyrimidin-2-yl)-6-(9-phenylcarbazol-3-yl)carbazole;ethane is C/C(=C\C(=C/C(C)c1ccccc1)c1ccccc1)n1c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc21.CC.

What is the InChIKey of 9-[(2E,4E)-4,6-diphenylhepta-2,4-dien-2-yl]-3-(4,6-diphenylpyrimidin-2-yl)-6-(9-phenylcarbazol-3-yl)carbazole;ethane?

The InChIKey is QRZVMPLXZXMLNG-APAZFLFLSA-N. The full InChI is InChI=1S/C65H48N4.C2H6/c1-44(46-20-8-3-9-21-46)38-53(47-22-10-4-11-23-47)39-45(2)68-62-35-32-51(50-33-36-64-56(40-50)55-30-18-19-31-61(55)69(64)54-28-16-7-17-29-54)41-57(62)58-42-52(34-37-63(58)68)65-66-59(48-24-12-5-13-25-48)43-60(67-65)49-26-14-6-15-27-49;1-2/h3-44H,1-2H3;1-2H3/b45-39+,53-38+;.

What are the key properties of 9-[(2E,4E)-4,6-diphenylhepta-2,4-dien-2-yl]-3-(4,6-diphenylpyrimidin-2-yl)-6-(9-phenylcarbazol-3-yl)carbazole;ethane?

9-[(2E,4E)-4,6-diphenylhepta-2,4-dien-2-yl]-3-(4,6-diphenylpyrimidin-2-yl)-6-(9-phenylcarbazol-3-yl)carbazole;ethane has a molecular weight of 915.20 g/mol, XLogP of 18.12, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2E,4E)-4,6-diphenylhepta-2,4-dien-2-yl]-3-(4,6-diphenylpyrimidin-2-yl)-6-(9-phenylcarbazol-3-yl)carbazole;ethane is sourced from PubChem (CID 144573690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).