5-iodo-2-[9-(1-methylcyclohexa-2,4-dien-1-yl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole

C32H23IN4 — CID 163948701

About 5-iodo-2-[9-(1-methylcyclohexa-2,4-dien-1-yl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole

5-iodo-2-[9-(1-methylcyclohexa-2,4-dien-1-yl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole (PubChem CID 163948701) has the molecular formula C32H23IN4 and a molecular weight of 590.47 g/mol. Its IUPAC name is 5-iodo-2-[9-(1-methylcyclohexa-2,4-dien-1-yl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 5-iodo-2-[9-(1-methylcyclohexa-2,4-dien-1-yl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole
• PubChem CID: 163948701
• Molecular Formula: C32H23IN4
• Molecular Weight: 590.47 g/mol
• Exact Mass: 590.10
• IUPAC Name: 5-iodo-2-[9-(1-methylcyclohexa-2,4-dien-1-yl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole
• SMILES: CC1(n2c3ccccc3c3cc(-c4ccc5c(c4)n4c6ccccc6nc4n5I)ccc32)C=CC=CC1
• InChI: InChI=1S/C32H23IN4/c1-32(17-7-2-8-18-32)36-26-11-5-3-9-23(26)24-19-21(13-15-27(24)36)22-14-16-29-30(20-22)35-28-12-6-4-10-25(28)34-31(35)37(29)33/h2-17,19-20H,18H2,1H3
• InChIKey: RXKFVUCADKDLPD-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 27.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.47
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[9-(1-methylcyclohexa-2,4-dien-1-yl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole?

The IUPAC name of 5-iodo-2-[9-(1-methylcyclohexa-2,4-dien-1-yl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole (CID 163948701) is 5-iodo-2-[9-(1-methylcyclohexa-2,4-dien-1-yl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole.

What is the SMILES notation for 5-iodo-2-[9-(1-methylcyclohexa-2,4-dien-1-yl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole?

The canonical SMILES for 5-iodo-2-[9-(1-methylcyclohexa-2,4-dien-1-yl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole is CC1(n2c3ccccc3c3cc(-c4ccc5c(c4)n4c6ccccc6nc4n5I)ccc32)C=CC=CC1.

What is the InChIKey of 5-iodo-2-[9-(1-methylcyclohexa-2,4-dien-1-yl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole?

The InChIKey is RXKFVUCADKDLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23IN4/c1-32(17-7-2-8-18-32)36-26-11-5-3-9-23(26)24-19-21(13-15-27(24)36)22-14-16-29-30(20-22)35-28-12-6-4-10-25(28)34-31(35)37(29)33/h2-17,19-20H,18H2,1H3.

What are the key properties of 5-iodo-2-[9-(1-methylcyclohexa-2,4-dien-1-yl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole?

5-iodo-2-[9-(1-methylcyclohexa-2,4-dien-1-yl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole has a molecular weight of 590.47 g/mol, XLogP of 8.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-iodo-2-[9-(1-methylcyclohexa-2,4-dien-1-yl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 163948701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).