9-[3-[5-(5-carbazol-9-yl-2-methoxyphenyl)-2,4-difluorophenyl]-4-nitrophenyl]carbazole

C43H27F2N3O3 — CID 59147408

About 9-[3-[5-(5-carbazol-9-yl-2-methoxyphenyl)-2,4-difluorophenyl]-4-nitrophenyl]carbazole

9-[3-[5-(5-carbazol-9-yl-2-methoxyphenyl)-2,4-difluorophenyl]-4-nitrophenyl]carbazole (PubChem CID 59147408) has the molecular formula C43H27F2N3O3 and a molecular weight of 671.70 g/mol. Its IUPAC name is 9-[3-[5-(5-carbazol-9-yl-2-methoxyphenyl)-2,4-difluorophenyl]-4-nitrophenyl]carbazole.

Molecular Properties

• Compound Name: 9-[3-[5-(5-carbazol-9-yl-2-methoxyphenyl)-2,4-difluorophenyl]-4-nitrophenyl]carbazole
• PubChem CID: 59147408
• Molecular Formula: C43H27F2N3O3
• Molecular Weight: 671.70 g/mol
• Exact Mass: 671.20
• IUPAC Name: 9-[3-[5-(5-carbazol-9-yl-2-methoxyphenyl)-2,4-difluorophenyl]-4-nitrophenyl]carbazole
• SMILES: COc1ccc(-n2c3ccccc3c3ccccc32)cc1-c1cc(-c2cc(-n3c4ccccc4c4ccccc43)ccc2[N+](=O)[O-])c(F)cc1F
• InChI: InChI=1S/C43H27F2N3O3/c1-51-43-21-19-27(47-40-16-8-4-12-30(40)31-13-5-9-17-41(31)47)23-35(43)33-24-32(36(44)25-37(33)45)34-22-26(18-20-42(34)48(49)50)46-38-14-6-2-10-28(38)29-11-3-7-15-39(29)46/h2-25H,1H3
• InChIKey: VYJCOEMZDAXUDV-UHFFFAOYSA-N
• XLogP: 11.41
• TPSA: 62.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.70
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[3-[5-(5-carbazol-9-yl-2-methoxyphenyl)-2,4-difluorophenyl]-4-nitrophenyl]carbazole?

The IUPAC name of 9-[3-[5-(5-carbazol-9-yl-2-methoxyphenyl)-2,4-difluorophenyl]-4-nitrophenyl]carbazole (CID 59147408) is 9-[3-[5-(5-carbazol-9-yl-2-methoxyphenyl)-2,4-difluorophenyl]-4-nitrophenyl]carbazole.

What is the SMILES notation for 9-[3-[5-(5-carbazol-9-yl-2-methoxyphenyl)-2,4-difluorophenyl]-4-nitrophenyl]carbazole?

The canonical SMILES for 9-[3-[5-(5-carbazol-9-yl-2-methoxyphenyl)-2,4-difluorophenyl]-4-nitrophenyl]carbazole is COc1ccc(-n2c3ccccc3c3ccccc32)cc1-c1cc(-c2cc(-n3c4ccccc4c4ccccc43)ccc2[N+](=O)[O-])c(F)cc1F.

What is the InChIKey of 9-[3-[5-(5-carbazol-9-yl-2-methoxyphenyl)-2,4-difluorophenyl]-4-nitrophenyl]carbazole?

The InChIKey is VYJCOEMZDAXUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27F2N3O3/c1-51-43-21-19-27(47-40-16-8-4-12-30(40)31-13-5-9-17-41(31)47)23-35(43)33-24-32(36(44)25-37(33)45)34-22-26(18-20-42(34)48(49)50)46-38-14-6-2-10-28(38)29-11-3-7-15-39(29)46/h2-25H,1H3.

What are the key properties of 9-[3-[5-(5-carbazol-9-yl-2-methoxyphenyl)-2,4-difluorophenyl]-4-nitrophenyl]carbazole?

9-[3-[5-(5-carbazol-9-yl-2-methoxyphenyl)-2,4-difluorophenyl]-4-nitrophenyl]carbazole has a molecular weight of 671.70 g/mol, XLogP of 11.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[5-(5-carbazol-9-yl-2-methoxyphenyl)-2,4-difluorophenyl]-4-nitrophenyl]carbazole is sourced from PubChem (CID 59147408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).