2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole

C58H54N4O — CID 159539174

About 2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole

2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole (PubChem CID 159539174) has the molecular formula C58H54N4O and a molecular weight of 823.10 g/mol. Its IUPAC name is 2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
• PubChem CID: 159539174
• Molecular Formula: C58H54N4O
• Molecular Weight: 823.10 g/mol
• Exact Mass: 822.43
• IUPAC Name: 2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
• SMILES: CC(C)(C)c1ccc(N2CN(c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)c7ccccc7)ccn6)c5c4)cc(C(C)(C)c4ccccc4)c3)c3ccccc32)cc1
• InChI: InChI=1S/C58H54N4O/c1-56(2,3)40-26-28-45(29-27-40)60-39-61(53-25-17-16-24-52(53)60)46-34-44(58(6,7)42-20-12-9-13-21-42)35-48(37-46)63-47-30-31-50-49-22-14-15-23-51(49)62(54(50)38-47)55-36-43(32-33-59-55)57(4,5)41-18-10-8-11-19-41/h8-38H,39H2,1-7H3
• InChIKey: DCPSSXPIWAODQG-UHFFFAOYSA-N
• XLogP: 15.17
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.10
LogP ≤ 5	15.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole (CID 159539174) is 2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole.

What is the SMILES notation for 2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole?

The canonical SMILES for 2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole is CC(C)(C)c1ccc(N2CN(c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)c7ccccc7)ccn6)c5c4)cc(C(C)(C)c4ccccc4)c3)c3ccccc32)cc1.

What is the InChIKey of 2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole?

The InChIKey is DCPSSXPIWAODQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54N4O/c1-56(2,3)40-26-28-45(29-27-40)60-39-61(53-25-17-16-24-52(53)60)46-34-44(58(6,7)42-20-12-9-13-21-42)35-48(37-46)63-47-30-31-50-49-22-14-15-23-51(49)62(54(50)38-47)55-36-43(32-33-59-55)57(4,5)41-18-10-8-11-19-41/h8-38H,39H2,1-7H3.

What are the key properties of 2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole?

2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole has a molecular weight of 823.10 g/mol, XLogP of 15.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole is sourced from PubChem (CID 159539174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).