2-[9-[3-tert-butyl-5-[5,6-dimethyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]fluoren-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole

C54H52N4 — CID 155606679

About 2-[9-[3-tert-butyl-5-[5,6-dimethyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]fluoren-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[9-[3-tert-butyl-5-[5,6-dimethyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]fluoren-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 155606679) has the molecular formula C54H52N4 and a molecular weight of 760.06 g/mol. Its IUPAC name is 2-[9-[3-tert-butyl-5-[5,6-dimethyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]fluoren-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[9-[3-tert-butyl-5-[5,6-dimethyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]fluoren-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 155606679
• Molecular Formula: C54H52N4
• Molecular Weight: 760.06 g/mol
• Exact Mass: 759.44
• IUPAC Name: 2-[9-[3-tert-butyl-5-[5,6-dimethyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]fluoren-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: [2H]C([2H])([2H])N1CN(c2cc(C(C)(C)C)cc(C3(c4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c4ccccc4-c4ccccc43)c2)c2cc(C)c(C)cc21
• InChI: InChI=1S/C54H52N4/c1-34-26-49-50(27-35(34)2)57(33-56(49)9)40-29-38(53(6,7)8)28-39(30-40)54(45-19-13-10-16-41(45)42-17-11-14-20-46(42)54)37-22-23-44-43-18-12-15-21-47(43)58(48(44)31-37)51-32-36(24-25-55-51)52(3,4)5/h10-32H,33H2,1-9H3/i9D3
• InChIKey: KOXNDWJZJDVMJD-QSCWSVDWSA-N
• XLogP: 13.30
• TPSA: 24.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.06
LogP ≤ 5	13.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[9-[3-tert-butyl-5-[5,6-dimethyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]fluoren-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[9-[3-tert-butyl-5-[5,6-dimethyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]fluoren-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 155606679) is 2-[9-[3-tert-butyl-5-[5,6-dimethyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]fluoren-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[9-[3-tert-butyl-5-[5,6-dimethyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]fluoren-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[9-[3-tert-butyl-5-[5,6-dimethyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]fluoren-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole is [2H]C([2H])([2H])N1CN(c2cc(C(C)(C)C)cc(C3(c4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c4ccccc4-c4ccccc43)c2)c2cc(C)c(C)cc21.

What is the InChIKey of 2-[9-[3-tert-butyl-5-[5,6-dimethyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]fluoren-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The InChIKey is KOXNDWJZJDVMJD-QSCWSVDWSA-N. The full InChI is InChI=1S/C54H52N4/c1-34-26-49-50(27-35(34)2)57(33-56(49)9)40-29-38(53(6,7)8)28-39(30-40)54(45-19-13-10-16-41(45)42-17-11-14-20-46(42)54)37-22-23-44-43-18-12-15-21-47(43)58(48(44)31-37)51-32-36(24-25-55-51)52(3,4)5/h10-32H,33H2,1-9H3/i9D3.

What are the key properties of 2-[9-[3-tert-butyl-5-[5,6-dimethyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]fluoren-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole?

2-[9-[3-tert-butyl-5-[5,6-dimethyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]fluoren-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 760.06 g/mol, XLogP of 13.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[3-tert-butyl-5-[5,6-dimethyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]fluoren-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 155606679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).