3-tert-butyl-1-[4-(3-isoquinolin-1-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]-9H-carbazole

C48H36N4 — CID 140934174

IUPAC3-tert-butyl-1-[4-(3-isoquinolin-1-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]-9H-carbazole
SMILESCC(C)(C)c1cc(-c2nc3c(-c4cccc(-c5nccc6ccccc56)c4)cccc3n2-c2cccc3ccccc23)c2[nH]c3ccccc3c2c1
InChIInChI=1S/C48H36N4/c1-48(2,3)34-28-39-38-20-8-9-22-41(38)50-45(39)40(29-34)47-51-46-37(21-12-24-43(46)52(47)42-23-11-15-30-13-4-6-18-35(30)42)32-16-10-17-33(27-32)44-36-19-7-5-14-31(36)25-26-49-44/h4-29,50H,1-3H3
InChIKeyXLOWSCHWDKMODM-UHFFFAOYSA-N
MW668.84 g/mol
LogP12.66
Rot. Bonds4

About 3-tert-butyl-1-[4-(3-isoquinolin-1-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]-9H-carbazole

3-tert-butyl-1-[4-(3-isoquinolin-1-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]-9H-carbazole (PubChem CID 140934174) has the molecular formula C48H36N4 and a molecular weight of 668.84 g/mol. Its IUPAC name is 3-tert-butyl-1-[4-(3-isoquinolin-1-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]-9H-carbazole.

Molecular Properties

Compound Name3-tert-butyl-1-[4-(3-isoquinolin-1-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]-9H-carbazole
PubChem CID140934174
Molecular FormulaC48H36N4
Molecular Weight668.84 g/mol
Exact Mass668.29
IUPAC Name3-tert-butyl-1-[4-(3-isoquinolin-1-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]-9H-carbazole
SMILESCC(C)(C)c1cc(-c2nc3c(-c4cccc(-c5nccc6ccccc56)c4)cccc3n2-c2cccc3ccccc23)c2[nH]c3ccccc3c2c1
InChIInChI=1S/C48H36N4/c1-48(2,3)34-28-39-38-20-8-9-22-41(38)50-45(39)40(29-34)47-51-46-37(21-12-24-43(46)52(47)42-23-11-15-30-13-4-6-18-35(30)42)32-16-10-17-33(27-32)44-36-19-7-5-14-31(36)25-26-49-44/h4-29,50H,1-3H3
InChIKeyXLOWSCHWDKMODM-UHFFFAOYSA-N
XLogP12.66
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.84
LogP ≤ 512.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-tert-butyl-1-[1-naphthalen-1-yl-4-(4-pyridin-2-ylnaphthalen-2-yl)benzimidazol-2-yl]-9H-carbazole
CID 140934574
1-[3-[2-(3-tert-butyl-9H-carbazol-1-yl)-1-(2-phenylphenyl)benzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine
CID 140934132
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
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-(2-phenylphenyl)benzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine
CID 140934600
2,4-ditert-butyl-6-[1-(2,6-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol
CID 140831944
1-[3-[2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1-phenylbenzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine
CID 140934309
2,4-ditert-butyl-6-[1-(2,4-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol
CID 140831896
1-[1-naphthalen-1-yl-4-(4-pyridin-2-ylnaphthalen-2-yl)benzimidazol-2-yl]-9H-carbazole
CID 140934480
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
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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[4-(3-isoquinolin-1-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]-9H-carbazole?
The IUPAC name of 3-tert-butyl-1-[4-(3-isoquinolin-1-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]-9H-carbazole (CID 140934174) is 3-tert-butyl-1-[4-(3-isoquinolin-1-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]-9H-carbazole.
What is the SMILES notation for 3-tert-butyl-1-[4-(3-isoquinolin-1-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]-9H-carbazole?
The canonical SMILES for 3-tert-butyl-1-[4-(3-isoquinolin-1-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]-9H-carbazole is CC(C)(C)c1cc(-c2nc3c(-c4cccc(-c5nccc6ccccc56)c4)cccc3n2-c2cccc3ccccc23)c2[nH]c3ccccc3c2c1.
What is the InChIKey of 3-tert-butyl-1-[4-(3-isoquinolin-1-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]-9H-carbazole?
The InChIKey is XLOWSCHWDKMODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N4/c1-48(2,3)34-28-39-38-20-8-9-22-41(38)50-45(39)40(29-34)47-51-46-37(21-12-24-43(46)52(47)42-23-11-15-30-13-4-6-18-35(30)42)32-16-10-17-33(27-32)44-36-19-7-5-14-31(36)25-26-49-44/h4-29,50H,1-3H3.
What are the key properties of 3-tert-butyl-1-[4-(3-isoquinolin-1-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]-9H-carbazole?
3-tert-butyl-1-[4-(3-isoquinolin-1-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]-9H-carbazole has a molecular weight of 668.84 g/mol, XLogP of 12.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[4-(3-isoquinolin-1-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]-9H-carbazole is sourced from PubChem (CID 140934174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).