9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(10-phenyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole

C75H58N4O — CID 171595636

About 9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(10-phenyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole

9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(10-phenyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole (PubChem CID 171595636) has the molecular formula C75H58N4O and a molecular weight of 1034.33 g/mol. Its IUPAC name is 9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(10-phenyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(10-phenyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
• PubChem CID: 171595636
• Molecular Formula: C75H58N4O
• Molecular Weight: 1034.33 g/mol
• Exact Mass: 1033.48
• IUPAC Name: 9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(10-phenyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
• SMILES: [2H]C([2H])([2H])c1cc(-n2c3ccccc3c3ccc(Oc4cccc(N5CN(C67c8ccccc8C(c8ccccc8)(c8ccccc86)C6c8ccccc8C7c7ccccc76)c6ccccc65)c4)cc32)ncc1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C75H58N4O/c1-48-43-70(76-46-61(48)49-37-39-50(40-38-49)73(2,3)4)79-66-34-17-12-25-55(66)56-42-41-54(45-69(56)79)80-53-24-20-23-52(44-53)77-47-78(68-36-19-18-35-67(68)77)75-64-32-15-13-30-62(64)74(51-21-6-5-7-22-51,63-31-14-16-33-65(63)75)71-57-26-8-10-28-59(57)72(75)60-29-11-9-27-58(60)71/h5-46,71-72H,47H2,1-4H3/i1D3
• InChIKey: KWKVIWUAEIHGGW-FIBGUPNXSA-N
• XLogP: 18.04
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.33
LogP ≤ 5	18.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(10-phenyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole?

The IUPAC name of 9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(10-phenyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole (CID 171595636) is 9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(10-phenyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole.

What is the SMILES notation for 9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(10-phenyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole?

The canonical SMILES for 9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(10-phenyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole is [2H]C([2H])([2H])c1cc(-n2c3ccccc3c3ccc(Oc4cccc(N5CN(C67c8ccccc8C(c8ccccc8)(c8ccccc86)C6c8ccccc8C7c7ccccc76)c6ccccc65)c4)cc32)ncc1-c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(10-phenyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole?

The InChIKey is KWKVIWUAEIHGGW-FIBGUPNXSA-N. The full InChI is InChI=1S/C75H58N4O/c1-48-43-70(76-46-61(48)49-37-39-50(40-38-49)73(2,3)4)79-66-34-17-12-25-55(66)56-42-41-54(45-69(56)79)80-53-24-20-23-52(44-53)77-47-78(68-36-19-18-35-67(68)77)75-64-32-15-13-30-62(64)74(51-21-6-5-7-22-51,63-31-14-16-33-65(63)75)71-57-26-8-10-28-59(57)72(75)60-29-11-9-27-58(60)71/h5-46,71-72H,47H2,1-4H3/i1D3.

What are the key properties of 9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(10-phenyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole?

9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(10-phenyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole has a molecular weight of 1034.33 g/mol, XLogP of 18.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(10-phenyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole is sourced from PubChem (CID 171595636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).