9-(9,9-dimethyl-10-phenylacridin-3-yl)-7-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]benzo[c]carbazole

C53H40N4 — CID 134431125

About 9-(9,9-dimethyl-10-phenylacridin-3-yl)-7-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]benzo[c]carbazole

9-(9,9-dimethyl-10-phenylacridin-3-yl)-7-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]benzo[c]carbazole (PubChem CID 134431125) has the molecular formula C53H40N4 and a molecular weight of 732.93 g/mol. Its IUPAC name is 9-(9,9-dimethyl-10-phenylacridin-3-yl)-7-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]benzo[c]carbazole.

Molecular Properties

• Compound Name: 9-(9,9-dimethyl-10-phenylacridin-3-yl)-7-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]benzo[c]carbazole
• PubChem CID: 134431125
• Molecular Formula: C53H40N4
• Molecular Weight: 732.93 g/mol
• Exact Mass: 732.33
• IUPAC Name: 9-(9,9-dimethyl-10-phenylacridin-3-yl)-7-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]benzo[c]carbazole
• SMILES: C=C/C=C(\C=C)c1cc(-n2c3cc(-c4ccc5c(c4)N(c4ccccc4)c4ccccc4C5(C)C)ccc3c3c4ccccc4ccc32)nc(-c2ccccc2)n1
• InChI: InChI=1S/C53H40N4/c1-5-17-35(6-2)45-34-50(55-52(54-45)37-19-9-7-10-20-37)57-47-31-28-36-18-13-14-23-41(36)51(47)42-29-26-38(32-48(42)57)39-27-30-44-49(33-39)56(40-21-11-8-12-22-40)46-25-16-15-24-43(46)53(44,3)4/h5-34H,1-2H2,3-4H3/b35-17+
• InChIKey: MFARVSBMJKHSHK-XJECJHNESA-N
• XLogP: 13.93
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.93
LogP ≤ 5	13.93
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-(9,9-dimethyl-10-phenylacridin-3-yl)-7-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]benzo[c]carbazole?

The IUPAC name of 9-(9,9-dimethyl-10-phenylacridin-3-yl)-7-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]benzo[c]carbazole (CID 134431125) is 9-(9,9-dimethyl-10-phenylacridin-3-yl)-7-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]benzo[c]carbazole.

What is the SMILES notation for 9-(9,9-dimethyl-10-phenylacridin-3-yl)-7-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]benzo[c]carbazole?

The canonical SMILES for 9-(9,9-dimethyl-10-phenylacridin-3-yl)-7-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]benzo[c]carbazole is C=C/C=C(\C=C)c1cc(-n2c3cc(-c4ccc5c(c4)N(c4ccccc4)c4ccccc4C5(C)C)ccc3c3c4ccccc4ccc32)nc(-c2ccccc2)n1.

What is the InChIKey of 9-(9,9-dimethyl-10-phenylacridin-3-yl)-7-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]benzo[c]carbazole?

The InChIKey is MFARVSBMJKHSHK-XJECJHNESA-N. The full InChI is InChI=1S/C53H40N4/c1-5-17-35(6-2)45-34-50(55-52(54-45)37-19-9-7-10-20-37)57-47-31-28-36-18-13-14-23-41(36)51(47)42-29-26-38(32-48(42)57)39-27-30-44-49(33-39)56(40-21-11-8-12-22-40)46-25-16-15-24-43(46)53(44,3)4/h5-34H,1-2H2,3-4H3/b35-17+.

What are the key properties of 9-(9,9-dimethyl-10-phenylacridin-3-yl)-7-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]benzo[c]carbazole?

9-(9,9-dimethyl-10-phenylacridin-3-yl)-7-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]benzo[c]carbazole has a molecular weight of 732.93 g/mol, XLogP of 13.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(9,9-dimethyl-10-phenylacridin-3-yl)-7-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylpyrimidin-4-yl]benzo[c]carbazole is sourced from PubChem (CID 134431125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).