9-[(3-fluoro-4-iodophenyl)methyl]-N-[9-[(3-fluoro-4-iodophenyl)methyl]carbazol-3-yl]-N-(4-methylphenyl)carbazol-3-amine

C45H31F2I2N3 — CID 147253254

About 9-[(3-fluoro-4-iodophenyl)methyl]-N-[9-[(3-fluoro-4-iodophenyl)methyl]carbazol-3-yl]-N-(4-methylphenyl)carbazol-3-amine

9-[(3-fluoro-4-iodophenyl)methyl]-N-[9-[(3-fluoro-4-iodophenyl)methyl]carbazol-3-yl]-N-(4-methylphenyl)carbazol-3-amine (PubChem CID 147253254) has the molecular formula C45H31F2I2N3 and a molecular weight of 905.57 g/mol. Its IUPAC name is 9-[(3-fluoro-4-iodophenyl)methyl]-N-[9-[(3-fluoro-4-iodophenyl)methyl]carbazol-3-yl]-N-(4-methylphenyl)carbazol-3-amine.

Molecular Properties

• Compound Name: 9-[(3-fluoro-4-iodophenyl)methyl]-N-[9-[(3-fluoro-4-iodophenyl)methyl]carbazol-3-yl]-N-(4-methylphenyl)carbazol-3-amine
• PubChem CID: 147253254
• Molecular Formula: C45H31F2I2N3
• Molecular Weight: 905.57 g/mol
• Exact Mass: 905.06
• IUPAC Name: 9-[(3-fluoro-4-iodophenyl)methyl]-N-[9-[(3-fluoro-4-iodophenyl)methyl]carbazol-3-yl]-N-(4-methylphenyl)carbazol-3-amine
• SMILES: Cc1ccc(N(c2ccc3c(c2)c2ccccc2n3Cc2ccc(I)c(F)c2)c2ccc3c(c2)c2ccccc2n3Cc2ccc(I)c(F)c2)cc1
• InChI: InChI=1S/C45H31F2I2N3/c1-28-10-14-31(15-11-28)52(32-16-20-44-36(24-32)34-6-2-4-8-42(34)50(44)26-29-12-18-40(48)38(46)22-29)33-17-21-45-37(25-33)35-7-3-5-9-43(35)51(45)27-30-13-19-41(49)39(47)23-30/h2-25H,26-27H2,1H3
• InChIKey: CNCFPPNZHKOMSR-UHFFFAOYSA-N
• XLogP: 13.26
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.57
LogP ≤ 5	13.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(3-fluoro-4-iodophenyl)methyl]-N-[9-[(3-fluoro-4-iodophenyl)methyl]carbazol-3-yl]-N-(4-methylphenyl)carbazol-3-amine?

The IUPAC name of 9-[(3-fluoro-4-iodophenyl)methyl]-N-[9-[(3-fluoro-4-iodophenyl)methyl]carbazol-3-yl]-N-(4-methylphenyl)carbazol-3-amine (CID 147253254) is 9-[(3-fluoro-4-iodophenyl)methyl]-N-[9-[(3-fluoro-4-iodophenyl)methyl]carbazol-3-yl]-N-(4-methylphenyl)carbazol-3-amine.

What is the SMILES notation for 9-[(3-fluoro-4-iodophenyl)methyl]-N-[9-[(3-fluoro-4-iodophenyl)methyl]carbazol-3-yl]-N-(4-methylphenyl)carbazol-3-amine?

The canonical SMILES for 9-[(3-fluoro-4-iodophenyl)methyl]-N-[9-[(3-fluoro-4-iodophenyl)methyl]carbazol-3-yl]-N-(4-methylphenyl)carbazol-3-amine is Cc1ccc(N(c2ccc3c(c2)c2ccccc2n3Cc2ccc(I)c(F)c2)c2ccc3c(c2)c2ccccc2n3Cc2ccc(I)c(F)c2)cc1.

What is the InChIKey of 9-[(3-fluoro-4-iodophenyl)methyl]-N-[9-[(3-fluoro-4-iodophenyl)methyl]carbazol-3-yl]-N-(4-methylphenyl)carbazol-3-amine?

The InChIKey is CNCFPPNZHKOMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31F2I2N3/c1-28-10-14-31(15-11-28)52(32-16-20-44-36(24-32)34-6-2-4-8-42(34)50(44)26-29-12-18-40(48)38(46)22-29)33-17-21-45-37(25-33)35-7-3-5-9-43(35)51(45)27-30-13-19-41(49)39(47)23-30/h2-25H,26-27H2,1H3.

What are the key properties of 9-[(3-fluoro-4-iodophenyl)methyl]-N-[9-[(3-fluoro-4-iodophenyl)methyl]carbazol-3-yl]-N-(4-methylphenyl)carbazol-3-amine?

9-[(3-fluoro-4-iodophenyl)methyl]-N-[9-[(3-fluoro-4-iodophenyl)methyl]carbazol-3-yl]-N-(4-methylphenyl)carbazol-3-amine has a molecular weight of 905.57 g/mol, XLogP of 13.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3-fluoro-4-iodophenyl)methyl]-N-[9-[(3-fluoro-4-iodophenyl)methyl]carbazol-3-yl]-N-(4-methylphenyl)carbazol-3-amine is sourced from PubChem (CID 147253254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).