2-[3-tert-butyl-5-(6-tert-butyl-2,3-dihydrobenzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C42H46N4O — CID 155606685

About 2-[3-tert-butyl-5-(6-tert-butyl-2,3-dihydrobenzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-tert-butyl-5-(6-tert-butyl-2,3-dihydrobenzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 155606685) has the molecular formula C42H46N4O and a molecular weight of 622.86 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-(6-tert-butyl-2,3-dihydrobenzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-(6-tert-butyl-2,3-dihydrobenzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 155606685
• Molecular Formula: C42H46N4O
• Molecular Weight: 622.86 g/mol
• Exact Mass: 622.37
• IUPAC Name: 2-[3-tert-butyl-5-(6-tert-butyl-2,3-dihydrobenzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: CC(C)(C)c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(N2CNc3ccc(C(C)(C)C)cc32)c1
• InChI: InChI=1S/C42H46N4O/c1-40(2,3)27-14-17-35-38(22-27)45(26-44-35)30-20-29(42(7,8)9)21-32(24-30)47-31-15-16-34-33-12-10-11-13-36(33)46(37(34)25-31)39-23-28(18-19-43-39)41(4,5)6/h10-25,44H,26H2,1-9H3
• InChIKey: VCEXVQWYQZHZNT-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.86
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-(6-tert-butyl-2,3-dihydrobenzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-tert-butyl-5-(6-tert-butyl-2,3-dihydrobenzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 155606685) is 2-[3-tert-butyl-5-(6-tert-butyl-2,3-dihydrobenzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-tert-butyl-5-(6-tert-butyl-2,3-dihydrobenzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-tert-butyl-5-(6-tert-butyl-2,3-dihydrobenzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is CC(C)(C)c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(N2CNc3ccc(C(C)(C)C)cc32)c1.

What is the InChIKey of 2-[3-tert-butyl-5-(6-tert-butyl-2,3-dihydrobenzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The InChIKey is VCEXVQWYQZHZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N4O/c1-40(2,3)27-14-17-35-38(22-27)45(26-44-35)30-20-29(42(7,8)9)21-32(24-30)47-31-15-16-34-33-12-10-11-13-36(33)46(37(34)25-31)39-23-28(18-19-43-39)41(4,5)6/h10-25,44H,26H2,1-9H3.

What are the key properties of 2-[3-tert-butyl-5-(6-tert-butyl-2,3-dihydrobenzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

2-[3-tert-butyl-5-(6-tert-butyl-2,3-dihydrobenzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 622.86 g/mol, XLogP of 11.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-5-(6-tert-butyl-2,3-dihydrobenzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 155606685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).