3,6-ditert-butyl-1-[1-tert-butyl-4-(3-isoquinolin-3-ylphenyl)benzimidazol-2-yl]-9H-carbazole

C46H46N4 — CID 140934271

IUPAC3,6-ditert-butyl-1-[1-tert-butyl-4-(3-isoquinolin-3-ylphenyl)benzimidazol-2-yl]-9H-carbazole
SMILESCC(C)(C)c1ccc2[nH]c3c(-c4nc5c(-c6cccc(-c7cc8ccccc8cn7)c6)cccc5n4C(C)(C)C)cc(C(C)(C)C)cc3c2c1
InChIInChI=1S/C46H46N4/c1-44(2,3)32-20-21-38-35(24-32)36-25-33(45(4,5)6)26-37(41(36)48-38)43-49-42-34(18-13-19-40(42)50(43)46(7,8)9)29-16-12-17-30(22-29)39-23-28-14-10-11-15-31(28)27-47-39/h10-27,48H,1-9H3
InChIKeyBUNUZGGIXKXTSS-UHFFFAOYSA-N
MW654.90 g/mol
LogP12.57
Rot. Bonds3

About 3,6-ditert-butyl-1-[1-tert-butyl-4-(3-isoquinolin-3-ylphenyl)benzimidazol-2-yl]-9H-carbazole

3,6-ditert-butyl-1-[1-tert-butyl-4-(3-isoquinolin-3-ylphenyl)benzimidazol-2-yl]-9H-carbazole (PubChem CID 140934271) has the molecular formula C46H46N4 and a molecular weight of 654.90 g/mol. Its IUPAC name is 3,6-ditert-butyl-1-[1-tert-butyl-4-(3-isoquinolin-3-ylphenyl)benzimidazol-2-yl]-9H-carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-1-[1-tert-butyl-4-(3-isoquinolin-3-ylphenyl)benzimidazol-2-yl]-9H-carbazole
PubChem CID140934271
Molecular FormulaC46H46N4
Molecular Weight654.90 g/mol
Exact Mass654.37
IUPAC Name3,6-ditert-butyl-1-[1-tert-butyl-4-(3-isoquinolin-3-ylphenyl)benzimidazol-2-yl]-9H-carbazole
SMILESCC(C)(C)c1ccc2[nH]c3c(-c4nc5c(-c6cccc(-c7cc8ccccc8cn7)c6)cccc5n4C(C)(C)C)cc(C(C)(C)C)cc3c2c1
InChIInChI=1S/C46H46N4/c1-44(2,3)32-20-21-38-35(24-32)36-25-33(45(4,5)6)26-37(41(36)48-38)43-49-42-34(18-13-19-40(42)50(43)46(7,8)9)29-16-12-17-30(22-29)39-23-28-14-10-11-15-31(28)27-47-39/h10-27,48H,1-9H3
InChIKeyBUNUZGGIXKXTSS-UHFFFAOYSA-N
XLogP12.57
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.90
LogP ≤ 512.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[1-tert-butyl-2-(3,6-ditert-butyl-9H-carbazol-1-yl)benzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine
CID 140934401
3,6-ditert-butyl-1-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-2-yl]-9H-carbazole
CID 140934602
3-tert-butyl-1-[4-[3-(4-tert-butyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]-9H-carbazole
CID 140934417
1-[3-[2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1-methylbenzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine
CID 140934467
1-[4-[3-(4-tert-butyl-2-pyridinyl)phenyl]-1-methylbenzimidazol-2-yl]-9H-carbazole
CID 140934236
3-tert-butyl-1-[4-(3-isoquinolin-1-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]-9H-carbazole
CID 140934174
1-[3-[2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1-phenylbenzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine
CID 140934309
3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole
CID 176642568
1-[3-[2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1-(2-phenylphenyl)benzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine
CID 140934600
2,4-ditert-butyl-6-[4-(3-isoquinolin-3-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]phenol
CID 140832158
1-[3-[2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1-naphthalen-1-ylbenzimidazol-4-yl]-5-phenylphenyl]-[1]benzofuro[2,3-c]pyridine
CID 140934313
1-[1-tert-butyl-4-[4-(4-phenyl-2-pyridinyl)naphthalen-2-yl]benzimidazol-2-yl]-9H-carbazole
CID 140934353

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1-[1-tert-butyl-4-(3-isoquinolin-3-ylphenyl)benzimidazol-2-yl]-9H-carbazole?
The IUPAC name of 3,6-ditert-butyl-1-[1-tert-butyl-4-(3-isoquinolin-3-ylphenyl)benzimidazol-2-yl]-9H-carbazole (CID 140934271) is 3,6-ditert-butyl-1-[1-tert-butyl-4-(3-isoquinolin-3-ylphenyl)benzimidazol-2-yl]-9H-carbazole.
What is the SMILES notation for 3,6-ditert-butyl-1-[1-tert-butyl-4-(3-isoquinolin-3-ylphenyl)benzimidazol-2-yl]-9H-carbazole?
The canonical SMILES for 3,6-ditert-butyl-1-[1-tert-butyl-4-(3-isoquinolin-3-ylphenyl)benzimidazol-2-yl]-9H-carbazole is CC(C)(C)c1ccc2[nH]c3c(-c4nc5c(-c6cccc(-c7cc8ccccc8cn7)c6)cccc5n4C(C)(C)C)cc(C(C)(C)C)cc3c2c1.
What is the InChIKey of 3,6-ditert-butyl-1-[1-tert-butyl-4-(3-isoquinolin-3-ylphenyl)benzimidazol-2-yl]-9H-carbazole?
The InChIKey is BUNUZGGIXKXTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N4/c1-44(2,3)32-20-21-38-35(24-32)36-25-33(45(4,5)6)26-37(41(36)48-38)43-49-42-34(18-13-19-40(42)50(43)46(7,8)9)29-16-12-17-30(22-29)39-23-28-14-10-11-15-31(28)27-47-39/h10-27,48H,1-9H3.
What are the key properties of 3,6-ditert-butyl-1-[1-tert-butyl-4-(3-isoquinolin-3-ylphenyl)benzimidazol-2-yl]-9H-carbazole?
3,6-ditert-butyl-1-[1-tert-butyl-4-(3-isoquinolin-3-ylphenyl)benzimidazol-2-yl]-9H-carbazole has a molecular weight of 654.90 g/mol, XLogP of 12.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-1-[1-tert-butyl-4-(3-isoquinolin-3-ylphenyl)benzimidazol-2-yl]-9H-carbazole is sourced from PubChem (CID 140934271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).