9-[1-(3-tert-butylphenyl)-2-(9H-carbazol-1-yl)benzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole

C53H36F3N5O — CID 176642476

About 9-[1-(3-tert-butylphenyl)-2-(9H-carbazol-1-yl)benzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole

9-[1-(3-tert-butylphenyl)-2-(9H-carbazol-1-yl)benzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole (PubChem CID 176642476) has the molecular formula C53H36F3N5O and a molecular weight of 815.90 g/mol. Its IUPAC name is 9-[1-(3-tert-butylphenyl)-2-(9H-carbazol-1-yl)benzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole.

Molecular Properties

• Compound Name: 9-[1-(3-tert-butylphenyl)-2-(9H-carbazol-1-yl)benzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole
• PubChem CID: 176642476
• Molecular Formula: C53H36F3N5O
• Molecular Weight: 815.90 g/mol
• Exact Mass: 815.29
• IUPAC Name: 9-[1-(3-tert-butylphenyl)-2-(9H-carbazol-1-yl)benzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole
• SMILES: CC(C)(C)c1cccc(-n2c(-c3cccc4c3[nH]c3ccccc34)nc3c(-c4ccc5c6cc7c(cc6n(-c6cc(C(F)(F)F)ccn6)c5c4)oc4ccccc47)cccc32)c1
• InChI: InChI=1S/C53H36F3N5O/c1-52(2,3)31-11-8-12-33(26-31)60-43-19-10-15-34(50(43)59-51(60)39-17-9-16-38-35-13-4-6-18-42(35)58-49(38)39)30-21-22-36-40-28-41-37-14-5-7-20-46(37)62-47(41)29-45(40)61(44(36)25-30)48-27-32(23-24-57-48)53(54,55)56/h4-29,58H,1-3H3
• InChIKey: SBIXCKPXMWZDKW-UHFFFAOYSA-N
• XLogP: 14.70
• TPSA: 64.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.90
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[1-(3-tert-butylphenyl)-2-(9H-carbazol-1-yl)benzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole?

The IUPAC name of 9-[1-(3-tert-butylphenyl)-2-(9H-carbazol-1-yl)benzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole (CID 176642476) is 9-[1-(3-tert-butylphenyl)-2-(9H-carbazol-1-yl)benzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole.

What is the SMILES notation for 9-[1-(3-tert-butylphenyl)-2-(9H-carbazol-1-yl)benzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole?

The canonical SMILES for 9-[1-(3-tert-butylphenyl)-2-(9H-carbazol-1-yl)benzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole is CC(C)(C)c1cccc(-n2c(-c3cccc4c3[nH]c3ccccc34)nc3c(-c4ccc5c6cc7c(cc6n(-c6cc(C(F)(F)F)ccn6)c5c4)oc4ccccc47)cccc32)c1.

What is the InChIKey of 9-[1-(3-tert-butylphenyl)-2-(9H-carbazol-1-yl)benzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole?

The InChIKey is SBIXCKPXMWZDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36F3N5O/c1-52(2,3)31-11-8-12-33(26-31)60-43-19-10-15-34(50(43)59-51(60)39-17-9-16-38-35-13-4-6-18-42(35)58-49(38)39)30-21-22-36-40-28-41-37-14-5-7-20-46(37)62-47(41)29-45(40)61(44(36)25-30)48-27-32(23-24-57-48)53(54,55)56/h4-29,58H,1-3H3.

What are the key properties of 9-[1-(3-tert-butylphenyl)-2-(9H-carbazol-1-yl)benzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole?

9-[1-(3-tert-butylphenyl)-2-(9H-carbazol-1-yl)benzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole has a molecular weight of 815.90 g/mol, XLogP of 14.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[1-(3-tert-butylphenyl)-2-(9H-carbazol-1-yl)benzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole is sourced from PubChem (CID 176642476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).