2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-2-pyridinyl]carbazole

C44H42N4O — CID 159074989

About 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-2-pyridinyl]carbazole

2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-2-pyridinyl]carbazole (PubChem CID 159074989) has the molecular formula C44H42N4O and a molecular weight of 648.88 g/mol. Its IUPAC name is 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-2-pyridinyl]carbazole
• PubChem CID: 159074989
• Molecular Formula: C44H42N4O
• Molecular Weight: 648.88 g/mol
• Exact Mass: 648.37
• IUPAC Name: 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-2-pyridinyl]carbazole
• SMILES: [2H]C([2H])([2H])C(C)(c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(N5CN(c6cccc(C(C)(C)C)c6)c6ccccc65)c4)cc32)c1)C([2H])([2H])[2H]
• InChI: InChI=1S/C44H42N4O/c1-43(2,3)30-13-11-14-32(25-30)46-29-47(40-20-10-9-19-39(40)46)33-15-12-16-34(27-33)49-35-21-22-37-36-17-7-8-18-38(36)48(41(37)28-35)42-26-31(23-24-45-42)44(4,5)6/h7-28H,29H2,1-6H3/i4D3,5D3
• InChIKey: BOXGSPSOBAYGMR-RKAHMFOGSA-N
• XLogP: 11.81
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.88
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-2-pyridinyl]carbazole (CID 159074989) is 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-2-pyridinyl]carbazole.

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

The canonical SMILES for 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-2-pyridinyl]carbazole is [2H]C([2H])([2H])C(C)(c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(N5CN(c6cccc(C(C)(C)C)c6)c6ccccc65)c4)cc32)c1)C([2H])([2H])[2H].

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

The InChIKey is BOXGSPSOBAYGMR-RKAHMFOGSA-N. The full InChI is InChI=1S/C44H42N4O/c1-43(2,3)30-13-11-14-32(25-30)46-29-47(40-20-10-9-19-39(40)46)33-15-12-16-34(27-33)49-35-21-22-37-36-17-7-8-18-38(36)48(41(37)28-35)42-26-31(23-24-45-42)44(4,5)6/h7-28H,29H2,1-6H3/i4D3,5D3.

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

2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-2-pyridinyl]carbazole has a molecular weight of 648.88 g/mol, XLogP of 11.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-2-pyridinyl]carbazole is sourced from PubChem (CID 159074989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).