1,1-dimethyl-9-[1-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-1H-inden-5-yl]-2-phenylpyrrolo[3,2-b]carbazole

C37H32N2 — CID 126559816

About 1,1-dimethyl-9-[1-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-1H-inden-5-yl]-2-phenylpyrrolo[3,2-b]carbazole

1,1-dimethyl-9-[1-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-1H-inden-5-yl]-2-phenylpyrrolo[3,2-b]carbazole (PubChem CID 126559816) has the molecular formula C37H32N2 and a molecular weight of 504.68 g/mol. Its IUPAC name is 1,1-dimethyl-9-[1-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-1H-inden-5-yl]-2-phenylpyrrolo[3,2-b]carbazole.

Molecular Properties

• Compound Name: 1,1-dimethyl-9-[1-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-1H-inden-5-yl]-2-phenylpyrrolo[3,2-b]carbazole
• PubChem CID: 126559816
• Molecular Formula: C37H32N2
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.26
• IUPAC Name: 1,1-dimethyl-9-[1-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-1H-inden-5-yl]-2-phenylpyrrolo[3,2-b]carbazole
• SMILES: C/C=C\C=C/C1=Cc2cc(-n3c4ccccc4c4cc5c(cc43)C(C)(C)C(c3ccccc3)=N5)ccc2C1C
• InChI: InChI=1S/C37H32N2/c1-5-6-8-15-26-20-27-21-28(18-19-29(27)24(26)2)39-34-17-12-11-16-30(34)31-22-33-32(23-35(31)39)37(3,4)36(38-33)25-13-9-7-10-14-25/h5-24H,1-4H3/b6-5-,15-8-
• InChIKey: YCOYDDQRJOBZFK-KZZFBBJTSA-N
• XLogP: 9.83
• TPSA: 17.29 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-9-[1-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-1H-inden-5-yl]-2-phenylpyrrolo[3,2-b]carbazole?

The IUPAC name of 1,1-dimethyl-9-[1-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-1H-inden-5-yl]-2-phenylpyrrolo[3,2-b]carbazole (CID 126559816) is 1,1-dimethyl-9-[1-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-1H-inden-5-yl]-2-phenylpyrrolo[3,2-b]carbazole.

What is the SMILES notation for 1,1-dimethyl-9-[1-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-1H-inden-5-yl]-2-phenylpyrrolo[3,2-b]carbazole?

The canonical SMILES for 1,1-dimethyl-9-[1-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-1H-inden-5-yl]-2-phenylpyrrolo[3,2-b]carbazole is C/C=C\C=C/C1=Cc2cc(-n3c4ccccc4c4cc5c(cc43)C(C)(C)C(c3ccccc3)=N5)ccc2C1C.

What is the InChIKey of 1,1-dimethyl-9-[1-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-1H-inden-5-yl]-2-phenylpyrrolo[3,2-b]carbazole?

The InChIKey is YCOYDDQRJOBZFK-KZZFBBJTSA-N. The full InChI is InChI=1S/C37H32N2/c1-5-6-8-15-26-20-27-21-28(18-19-29(27)24(26)2)39-34-17-12-11-16-30(34)31-22-33-32(23-35(31)39)37(3,4)36(38-33)25-13-9-7-10-14-25/h5-24H,1-4H3/b6-5-,15-8-.

What are the key properties of 1,1-dimethyl-9-[1-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-1H-inden-5-yl]-2-phenylpyrrolo[3,2-b]carbazole?

1,1-dimethyl-9-[1-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-1H-inden-5-yl]-2-phenylpyrrolo[3,2-b]carbazole has a molecular weight of 504.68 g/mol, XLogP of 9.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-dimethyl-9-[1-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-1H-inden-5-yl]-2-phenylpyrrolo[3,2-b]carbazole is sourced from PubChem (CID 126559816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).