9-[3-[4-tert-butyl-6-[2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-pyridinyl]phenyl]-1,2,3,4,5,7,8-heptadeuteriocarbazole

C66H61N5O — CID 164726821

IUPAC9-[3-[4-tert-butyl-6-[2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-pyridinyl]phenyl]-1,2,3,4,5,7,8-heptadeuteriocarbazole
SMILES[2H]c1cc([2H])c2c3c([2H])c([2H])c([2H])c([2H])c3n(-c3cccc(-c4cnc(-n5c6ccccc6c6ccc(Oc7cccc(N8CN(c9cc(C(C)(C)C)cc(C(C)(C)C)c9)c9ccccc98)c7)cc65)cc4C(C)(C)C)c3)c2c1[2H]
InChIInChI=1S/C66H61N5O/c1-64(2,3)44-35-45(65(4,5)6)37-48(36-44)69-42-68(60-30-16-17-31-61(60)69)46-21-19-23-49(38-46)72-50-32-33-54-53-26-12-15-29-59(53)71(62(54)39-50)63-40-56(66(7,8)9)55(41-67-63)43-20-18-22-47(34-43)70-57-27-13-10-24-51(57)52-25-11-14-28-58(52)70/h10-41H,42H2,1-9H3/i10D,13D,14D,24D,25D,27D,28D
InChIKeyILZYVQMVFMDBHB-RENSHUTBSA-N
MW947.29 g/mol
LogP17.87
Rot. Bonds7

About 9-[3-[4-tert-butyl-6-[2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-pyridinyl]phenyl]-1,2,3,4,5,7,8-heptadeuteriocarbazole

9-[3-[4-tert-butyl-6-[2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-pyridinyl]phenyl]-1,2,3,4,5,7,8-heptadeuteriocarbazole (PubChem CID 164726821) has the molecular formula C66H61N5O and a molecular weight of 947.29 g/mol. Its IUPAC name is 9-[3-[4-tert-butyl-6-[2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-pyridinyl]phenyl]-1,2,3,4,5,7,8-heptadeuteriocarbazole.

Molecular Properties

Compound Name9-[3-[4-tert-butyl-6-[2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-pyridinyl]phenyl]-1,2,3,4,5,7,8-heptadeuteriocarbazole
PubChem CID164726821
Molecular FormulaC66H61N5O
Molecular Weight947.29 g/mol
Exact Mass946.53
IUPAC Name9-[3-[4-tert-butyl-6-[2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-pyridinyl]phenyl]-1,2,3,4,5,7,8-heptadeuteriocarbazole
SMILES[2H]c1cc([2H])c2c3c([2H])c([2H])c([2H])c([2H])c3n(-c3cccc(-c4cnc(-n5c6ccccc6c6ccc(Oc7cccc(N8CN(c9cc(C(C)(C)C)cc(C(C)(C)C)c9)c9ccccc98)c7)cc65)cc4C(C)(C)C)c3)c2c1[2H]
InChIInChI=1S/C66H61N5O/c1-64(2,3)44-35-45(65(4,5)6)37-48(36-44)69-42-68(60-30-16-17-31-61(60)69)46-21-19-23-49(38-46)72-50-32-33-54-53-26-12-15-29-59(53)71(62(54)39-50)63-40-56(66(7,8)9)55(41-67-63)43-20-18-22-47(34-43)70-57-27-13-10-24-51(57)52-25-11-14-28-58(52)70/h10-41H,42H2,1-9H3/i10D,13D,14D,24D,25D,27D,28D
InChIKeyILZYVQMVFMDBHB-RENSHUTBSA-N
XLogP17.87
TPSA38.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.29
LogP ≤ 517.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-[3-[4-tert-butyl-6-[2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-pyridinyl]phenyl]-1,2,3,4,5,7,8-heptadeuteriocarbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[4-tert-butyl-5-(3-dibenzofuran-2-ylphenyl)-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole
CID 164727116
9-[4-tert-butyl-5-(3-tert-butylphenyl)-2-pyridinyl]-2-[3-[3-[2-(3-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 177083076
7-[3-[3-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-6-[6,6,7,7-tetradeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-1,2,3,4-tetradeuteriocarbazole
CID 177276434
2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 171721531
9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 171721538
2-[3-[3-(3,5-ditert-butylphenyl)-6-phenyl-2H-benzimidazol-1-yl]phenoxy]-6-(2,6-dimethylphenyl)-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole
CID 164727240
9-[4-tert-butyl-5-(4-tert-butylphenyl)-2-pyridinyl]-2-[3-[3-[2-(4-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole
CID 168780514
2-[3-[3-[2-[3-tert-butyl-5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-5-phenyl-2-pyridinyl)carbazole
CID 176756903
2-[3-[5-(3-tert-butylphenyl)-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-6-phenylcarbazole
CID 164726858
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-[4-(3,5-ditert-butylphenoxy)-2-pyridinyl]carbazole
CID 170671539
9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole
CID 164726844
9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(4-deuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 164749763

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-tert-butyl-6-[2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-pyridinyl]phenyl]-1,2,3,4,5,7,8-heptadeuteriocarbazole?
The IUPAC name of 9-[3-[4-tert-butyl-6-[2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-pyridinyl]phenyl]-1,2,3,4,5,7,8-heptadeuteriocarbazole (CID 164726821) is 9-[3-[4-tert-butyl-6-[2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-pyridinyl]phenyl]-1,2,3,4,5,7,8-heptadeuteriocarbazole.
What is the SMILES notation for 9-[3-[4-tert-butyl-6-[2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-pyridinyl]phenyl]-1,2,3,4,5,7,8-heptadeuteriocarbazole?
The canonical SMILES for 9-[3-[4-tert-butyl-6-[2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-pyridinyl]phenyl]-1,2,3,4,5,7,8-heptadeuteriocarbazole is [2H]c1cc([2H])c2c3c([2H])c([2H])c([2H])c([2H])c3n(-c3cccc(-c4cnc(-n5c6ccccc6c6ccc(Oc7cccc(N8CN(c9cc(C(C)(C)C)cc(C(C)(C)C)c9)c9ccccc98)c7)cc65)cc4C(C)(C)C)c3)c2c1[2H].
What is the InChIKey of 9-[3-[4-tert-butyl-6-[2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-pyridinyl]phenyl]-1,2,3,4,5,7,8-heptadeuteriocarbazole?
The InChIKey is ILZYVQMVFMDBHB-RENSHUTBSA-N. The full InChI is InChI=1S/C66H61N5O/c1-64(2,3)44-35-45(65(4,5)6)37-48(36-44)69-42-68(60-30-16-17-31-61(60)69)46-21-19-23-49(38-46)72-50-32-33-54-53-26-12-15-29-59(53)71(62(54)39-50)63-40-56(66(7,8)9)55(41-67-63)43-20-18-22-47(34-43)70-57-27-13-10-24-51(57)52-25-11-14-28-58(52)70/h10-41H,42H2,1-9H3/i10D,13D,14D,24D,25D,27D,28D.
What are the key properties of 9-[3-[4-tert-butyl-6-[2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-pyridinyl]phenyl]-1,2,3,4,5,7,8-heptadeuteriocarbazole?
9-[3-[4-tert-butyl-6-[2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-pyridinyl]phenyl]-1,2,3,4,5,7,8-heptadeuteriocarbazole has a molecular weight of 947.29 g/mol, XLogP of 17.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[4-tert-butyl-6-[2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-3-pyridinyl]phenyl]-1,2,3,4,5,7,8-heptadeuteriocarbazole is sourced from PubChem (CID 164726821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).