3-[9-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-phenylindol-5-yl]carbazol-3-yl]-9-phenylcarbazole

C49H35N3 — CID 139481669

About 3-[9-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-phenylindol-5-yl]carbazol-3-yl]-9-phenylcarbazole

3-[9-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-phenylindol-5-yl]carbazol-3-yl]-9-phenylcarbazole (PubChem CID 139481669) has the molecular formula C49H35N3 and a molecular weight of 665.84 g/mol. Its IUPAC name is 3-[9-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-phenylindol-5-yl]carbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[9-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-phenylindol-5-yl]carbazol-3-yl]-9-phenylcarbazole
• PubChem CID: 139481669
• Molecular Formula: C49H35N3
• Molecular Weight: 665.84 g/mol
• Exact Mass: 665.28
• IUPAC Name: 3-[9-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-phenylindol-5-yl]carbazol-3-yl]-9-phenylcarbazole
• SMILES: C=C/C=C\c1c(C)c2cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)ccc2n1-c1ccccc1
• InChI: InChI=1S/C49H35N3/c1-3-4-21-44-33(2)41-32-38(26-29-47(41)50(44)36-15-7-5-8-16-36)52-46-23-14-12-20-40(46)43-31-35(25-28-49(43)52)34-24-27-48-42(30-34)39-19-11-13-22-45(39)51(48)37-17-9-6-10-18-37/h3-32H,1H2,2H3/b21-4-
• InChIKey: NMIRZGFERSPIRJ-IGLQUIOVSA-N
• XLogP: 13.00
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.84
LogP ≤ 5	13.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[9-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-phenylindol-5-yl]carbazol-3-yl]-9-phenylcarbazole?

The IUPAC name of 3-[9-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-phenylindol-5-yl]carbazol-3-yl]-9-phenylcarbazole (CID 139481669) is 3-[9-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-phenylindol-5-yl]carbazol-3-yl]-9-phenylcarbazole.

What is the SMILES notation for 3-[9-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-phenylindol-5-yl]carbazol-3-yl]-9-phenylcarbazole?

The canonical SMILES for 3-[9-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-phenylindol-5-yl]carbazol-3-yl]-9-phenylcarbazole is C=C/C=C\c1c(C)c2cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)ccc2n1-c1ccccc1.

What is the InChIKey of 3-[9-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-phenylindol-5-yl]carbazol-3-yl]-9-phenylcarbazole?

The InChIKey is NMIRZGFERSPIRJ-IGLQUIOVSA-N. The full InChI is InChI=1S/C49H35N3/c1-3-4-21-44-33(2)41-32-38(26-29-47(41)50(44)36-15-7-5-8-16-36)52-46-23-14-12-20-40(46)43-31-35(25-28-49(43)52)34-24-27-48-42(30-34)39-19-11-13-22-45(39)51(48)37-17-9-6-10-18-37/h3-32H,1H2,2H3/b21-4-.

What are the key properties of 3-[9-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-phenylindol-5-yl]carbazol-3-yl]-9-phenylcarbazole?

3-[9-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-phenylindol-5-yl]carbazol-3-yl]-9-phenylcarbazole has a molecular weight of 665.84 g/mol, XLogP of 13.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-phenylindol-5-yl]carbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 139481669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).