3-[(3Z)-4-[2-methyl-1-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]indol-3-yl]buta-1,3-dien-2-yl]-9-phenylcarbazole

C57H40N4 — CID 138736699

About 3-[(3Z)-4-[2-methyl-1-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]indol-3-yl]buta-1,3-dien-2-yl]-9-phenylcarbazole

3-[(3Z)-4-[2-methyl-1-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]indol-3-yl]buta-1,3-dien-2-yl]-9-phenylcarbazole (PubChem CID 138736699) has the molecular formula C57H40N4 and a molecular weight of 780.97 g/mol. Its IUPAC name is 3-[(3Z)-4-[2-methyl-1-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]indol-3-yl]buta-1,3-dien-2-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[(3Z)-4-[2-methyl-1-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]indol-3-yl]buta-1,3-dien-2-yl]-9-phenylcarbazole
• PubChem CID: 138736699
• Molecular Formula: C57H40N4
• Molecular Weight: 780.97 g/mol
• Exact Mass: 780.33
• IUPAC Name: 3-[(3Z)-4-[2-methyl-1-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]indol-3-yl]buta-1,3-dien-2-yl]-9-phenylcarbazole
• SMILES: C=C(/C=C\c1c(C)n(-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccc5ccccc5c4)n3)cc2)c2ccccc12)c1ccc2c(c1)c1ccccc1n2-c1ccccc1
• InChI: InChI=1S/C57H40N4/c1-38(43-30-34-56-51(36-43)50-22-12-14-24-55(50)61(56)46-19-7-4-8-20-46)25-33-48-39(2)60(54-23-13-11-21-49(48)54)47-31-28-42(29-32-47)57-58-52(41-16-5-3-6-17-41)37-53(59-57)45-27-26-40-15-9-10-18-44(40)35-45/h3-37H,1H2,2H3/b33-25-
• InChIKey: WDTMHGHTFXKHOJ-IVQJCJPDSA-N
• XLogP: 14.71
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.97
LogP ≤ 5	14.71
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 3-[(3Z)-4-[2-methyl-1-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]indol-3-yl]buta-1,3-dien-2-yl]-9-phenylcarbazole?

The IUPAC name of 3-[(3Z)-4-[2-methyl-1-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]indol-3-yl]buta-1,3-dien-2-yl]-9-phenylcarbazole (CID 138736699) is 3-[(3Z)-4-[2-methyl-1-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]indol-3-yl]buta-1,3-dien-2-yl]-9-phenylcarbazole.

What is the SMILES notation for 3-[(3Z)-4-[2-methyl-1-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]indol-3-yl]buta-1,3-dien-2-yl]-9-phenylcarbazole?

The canonical SMILES for 3-[(3Z)-4-[2-methyl-1-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]indol-3-yl]buta-1,3-dien-2-yl]-9-phenylcarbazole is C=C(/C=C\c1c(C)n(-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccc5ccccc5c4)n3)cc2)c2ccccc12)c1ccc2c(c1)c1ccccc1n2-c1ccccc1.

What is the InChIKey of 3-[(3Z)-4-[2-methyl-1-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]indol-3-yl]buta-1,3-dien-2-yl]-9-phenylcarbazole?

The InChIKey is WDTMHGHTFXKHOJ-IVQJCJPDSA-N. The full InChI is InChI=1S/C57H40N4/c1-38(43-30-34-56-51(36-43)50-22-12-14-24-55(50)61(56)46-19-7-4-8-20-46)25-33-48-39(2)60(54-23-13-11-21-49(48)54)47-31-28-42(29-32-47)57-58-52(41-16-5-3-6-17-41)37-53(59-57)45-27-26-40-15-9-10-18-44(40)35-45/h3-37H,1H2,2H3/b33-25-.

What are the key properties of 3-[(3Z)-4-[2-methyl-1-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]indol-3-yl]buta-1,3-dien-2-yl]-9-phenylcarbazole?

3-[(3Z)-4-[2-methyl-1-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]indol-3-yl]buta-1,3-dien-2-yl]-9-phenylcarbazole has a molecular weight of 780.97 g/mol, XLogP of 14.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3Z)-4-[2-methyl-1-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]indol-3-yl]buta-1,3-dien-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 138736699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).