9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(2,9-diphenyl-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

C74H56N4O — CID 171595731

About 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(2,9-diphenyl-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-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(2,9-diphenyl-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 171595731) has the molecular formula C74H56N4O and a molecular weight of 1021.31 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(2,9-diphenyl-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-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(2,9-diphenyl-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: 171595731
• Molecular Formula: C74H56N4O
• Molecular Weight: 1021.31 g/mol
• Exact Mass: 1020.47
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(2,9-diphenyl-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]c1c([2H])c([2H])c2c(c1[2H])c1ccc(Oc3cccc(N4CN(C56c7ccccc7C(c7ccccc75)C5(c7ccccc7)c7ccccc7C6(c6ccccc6)c6ccccc65)c5ccccc54)c3)cc1n2-c1cc(C(C)(C)C)ccn1
• InChI: InChI=1S/C74H56N4O/c1-71(2,3)51-43-44-75-69(45-51)78-65-38-19-12-29-55(65)56-42-41-54(47-68(56)78)79-53-28-22-27-52(46-53)76-48-77(67-40-21-20-39-66(67)76)74-59-32-13-10-30-57(59)70(58-31-11-14-33-60(58)74)72(49-23-6-4-7-24-49)61-34-15-17-36-63(61)73(74,50-25-8-5-9-26-50)64-37-18-16-35-62(64)72/h4-47,70H,48H2,1-3H3/i12D,19D,29D,38D
• InChIKey: RTDQKZSRSQJWTL-YLLIYVSASA-N
• XLogP: 17.27
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.31
LogP ≤ 5	17.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(2,9-diphenyl-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-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(2,9-diphenyl-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 171595731) is 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(2,9-diphenyl-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-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(2,9-diphenyl-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-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(2,9-diphenyl-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]c1c([2H])c([2H])c2c(c1[2H])c1ccc(Oc3cccc(N4CN(C56c7ccccc7C(c7ccccc75)C5(c7ccccc7)c7ccccc7C6(c6ccccc6)c6ccccc65)c5ccccc54)c3)cc1n2-c1cc(C(C)(C)C)ccn1.

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(2,9-diphenyl-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 RTDQKZSRSQJWTL-YLLIYVSASA-N. The full InChI is InChI=1S/C74H56N4O/c1-71(2,3)51-43-44-75-69(45-51)78-65-38-19-12-29-55(65)56-42-41-54(47-68(56)78)79-53-28-22-27-52(46-53)76-48-77(67-40-21-20-39-66(67)76)74-59-32-13-10-30-57(59)70(58-31-11-14-33-60(58)74)72(49-23-6-4-7-24-49)61-34-15-17-36-63(61)73(74,50-25-8-5-9-26-50)64-37-18-16-35-62(64)72/h4-47,70H,48H2,1-3H3/i12D,19D,29D,38D.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(2,9-diphenyl-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-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(2,9-diphenyl-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 1021.31 g/mol, XLogP of 17.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(2,9-diphenyl-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 171595731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).