1-[3-[2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1-methylbenzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine

C45H40N4O — CID 140934467

IUPAC1-[3-[2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1-methylbenzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine
SMILESCn1c(-c2cc(C(C)(C)C)cc3c2[nH]c2ccc(C(C)(C)C)cc23)nc2c(-c3cccc(-c4nccc5c4oc4ccccc45)c3)cccc21
InChIInChI=1S/C45H40N4O/c1-44(2,3)28-18-19-36-33(23-28)34-24-29(45(4,5)6)25-35(40(34)47-36)43-48-41-30(15-11-16-37(41)49(43)7)26-12-10-13-27(22-26)39-42-32(20-21-46-39)31-14-8-9-17-38(31)50-42/h8-25,47H,1-7H3
InChIKeyCWAGXTWROXAWNU-UHFFFAOYSA-N
MW652.84 g/mol
LogP12.10
Rot. Bonds3

About 1-[3-[2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1-methylbenzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine

1-[3-[2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1-methylbenzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine (PubChem CID 140934467) has the molecular formula C45H40N4O and a molecular weight of 652.84 g/mol. Its IUPAC name is 1-[3-[2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1-methylbenzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine.

Molecular Properties

Compound Name1-[3-[2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1-methylbenzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine
PubChem CID140934467
Molecular FormulaC45H40N4O
Molecular Weight652.84 g/mol
Exact Mass652.32
IUPAC Name1-[3-[2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1-methylbenzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine
SMILESCn1c(-c2cc(C(C)(C)C)cc3c2[nH]c2ccc(C(C)(C)C)cc23)nc2c(-c3cccc(-c4nccc5c4oc4ccccc45)c3)cccc21
InChIInChI=1S/C45H40N4O/c1-44(2,3)28-18-19-36-33(23-28)34-24-29(45(4,5)6)25-35(40(34)47-36)43-48-41-30(15-11-16-37(41)49(43)7)26-12-10-13-27(22-26)39-42-32(20-21-46-39)31-14-8-9-17-38(31)50-42/h8-25,47H,1-7H3
InChIKeyCWAGXTWROXAWNU-UHFFFAOYSA-N
XLogP12.10
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.84
LogP ≤ 512.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
1-[3-[2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1-phenylbenzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine
CID 140934309
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
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-[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-[1-tert-butyl-2-(9H-carbazol-1-yl)benzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine
CID 140934381
1-[4-[3-(4-tert-butyl-2-pyridinyl)phenyl]-1-methylbenzimidazol-2-yl]-9H-carbazole
CID 140934236
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-isoquinolin-1-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]-9H-carbazole
CID 140934174
2-[4-[3-([1]benzofuro[2,3-c]pyridin-1-yl)-5-tert-butylphenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-4,6-ditert-butylphenol
CID 162783195
3,6-ditert-butyl-1-[1-tert-butyl-4-(3-isoquinolin-3-ylphenyl)benzimidazol-2-yl]-9H-carbazole
CID 140934271
3-tert-butyl-1-[4-[3-(4-tert-butyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]-9H-carbazole
CID 140934417

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1-methylbenzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine?
The IUPAC name of 1-[3-[2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1-methylbenzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine (CID 140934467) is 1-[3-[2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1-methylbenzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine.
What is the SMILES notation for 1-[3-[2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1-methylbenzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine?
The canonical SMILES for 1-[3-[2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1-methylbenzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine is Cn1c(-c2cc(C(C)(C)C)cc3c2[nH]c2ccc(C(C)(C)C)cc23)nc2c(-c3cccc(-c4nccc5c4oc4ccccc45)c3)cccc21.
What is the InChIKey of 1-[3-[2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1-methylbenzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine?
The InChIKey is CWAGXTWROXAWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40N4O/c1-44(2,3)28-18-19-36-33(23-28)34-24-29(45(4,5)6)25-35(40(34)47-36)43-48-41-30(15-11-16-37(41)49(43)7)26-12-10-13-27(22-26)39-42-32(20-21-46-39)31-14-8-9-17-38(31)50-42/h8-25,47H,1-7H3.
What are the key properties of 1-[3-[2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1-methylbenzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine?
1-[3-[2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1-methylbenzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine has a molecular weight of 652.84 g/mol, XLogP of 12.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1-methylbenzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine is sourced from PubChem (CID 140934467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).