7-benzyl-9-[3-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]phenyl]benzo[c]carbazole

C44H37N — CID 145419269

About 7-benzyl-9-[3-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]phenyl]benzo[c]carbazole

7-benzyl-9-[3-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]phenyl]benzo[c]carbazole (PubChem CID 145419269) has the molecular formula C44H37N and a molecular weight of 579.79 g/mol. Its IUPAC name is 7-benzyl-9-[3-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]phenyl]benzo[c]carbazole.

Molecular Properties

• Compound Name: 7-benzyl-9-[3-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]phenyl]benzo[c]carbazole
• PubChem CID: 145419269
• Molecular Formula: C44H37N
• Molecular Weight: 579.79 g/mol
• Exact Mass: 579.29
• IUPAC Name: 7-benzyl-9-[3-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]phenyl]benzo[c]carbazole
• SMILES: C=C/C(C)=C(\C=C/C)c1ccc(-c2cccc(-c3ccc4c5c6ccccc6ccc5n(Cc5ccccc5)c4c3)c2)cc1C
• InChI: InChI=1S/C44H37N/c1-5-13-38(30(3)6-2)39-23-20-36(26-31(39)4)34-17-12-18-35(27-34)37-21-24-41-43(28-37)45(29-32-14-8-7-9-15-32)42-25-22-33-16-10-11-19-40(33)44(41)42/h5-28H,2,29H2,1,3-4H3/b13-5-,38-30+
• InChIKey: RMIRNRQARMWPML-UFHHDWNASA-N
• XLogP: 12.17
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.79
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-9-[3-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]phenyl]benzo[c]carbazole?

The IUPAC name of 7-benzyl-9-[3-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]phenyl]benzo[c]carbazole (CID 145419269) is 7-benzyl-9-[3-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]phenyl]benzo[c]carbazole.

What is the SMILES notation for 7-benzyl-9-[3-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]phenyl]benzo[c]carbazole?

The canonical SMILES for 7-benzyl-9-[3-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]phenyl]benzo[c]carbazole is C=C/C(C)=C(\C=C/C)c1ccc(-c2cccc(-c3ccc4c5c6ccccc6ccc5n(Cc5ccccc5)c4c3)c2)cc1C.

What is the InChIKey of 7-benzyl-9-[3-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]phenyl]benzo[c]carbazole?

The InChIKey is RMIRNRQARMWPML-UFHHDWNASA-N. The full InChI is InChI=1S/C44H37N/c1-5-13-38(30(3)6-2)39-23-20-36(26-31(39)4)34-17-12-18-35(27-34)37-21-24-41-43(28-37)45(29-32-14-8-7-9-15-32)42-25-22-33-16-10-11-19-40(33)44(41)42/h5-28H,2,29H2,1,3-4H3/b13-5-,38-30+.

What are the key properties of 7-benzyl-9-[3-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]phenyl]benzo[c]carbazole?

7-benzyl-9-[3-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]phenyl]benzo[c]carbazole has a molecular weight of 579.79 g/mol, XLogP of 12.17, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-9-[3-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]phenyl]benzo[c]carbazole is sourced from PubChem (CID 145419269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).