5-tert-butyl-4,7-diphenylbenzimidazolo[1,2-a]benzimidazole

C29H25N3 — CID 138463056

IUPAC5-tert-butyl-4,7-diphenylbenzimidazolo[1,2-a]benzimidazole
SMILESCC(C)(C)n1c2c(-c3ccccc3)cccc2n2c3cccc(-c4ccccc4)c3nc12
InChIInChI=1S/C29H25N3/c1-29(2,3)32-27-23(21-14-8-5-9-15-21)17-11-19-25(27)31-24-18-10-16-22(26(24)30-28(31)32)20-12-6-4-7-13-20/h4-19H,1-3H3
InChIKeyNNPTULCNYBNDJR-UHFFFAOYSA-N
MW415.54 g/mol
LogP7.53
Rot. Bonds2

About 5-tert-butyl-4,7-diphenylbenzimidazolo[1,2-a]benzimidazole

5-tert-butyl-4,7-diphenylbenzimidazolo[1,2-a]benzimidazole (PubChem CID 138463056) has the molecular formula C29H25N3 and a molecular weight of 415.54 g/mol. Its IUPAC name is 5-tert-butyl-4,7-diphenylbenzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name5-tert-butyl-4,7-diphenylbenzimidazolo[1,2-a]benzimidazole
PubChem CID138463056
Molecular FormulaC29H25N3
Molecular Weight415.54 g/mol
Exact Mass415.20
IUPAC Name5-tert-butyl-4,7-diphenylbenzimidazolo[1,2-a]benzimidazole
SMILESCC(C)(C)n1c2c(-c3ccccc3)cccc2n2c3cccc(-c4ccccc4)c3nc12
InChIInChI=1S/C29H25N3/c1-29(2,3)32-27-23(21-14-8-5-9-15-21)17-11-19-25(27)31-24-18-10-16-22(26(24)30-28(31)32)20-12-6-4-7-13-20/h4-19H,1-3H3
InChIKeyNNPTULCNYBNDJR-UHFFFAOYSA-N
XLogP7.53
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,7,13,16,22,25-hexakis-phenyl-2,9,11,18,20,27-hexazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(27),3,5,7,9,12,14,16,18,21,23,25-dodecaene
CID 59837017
4-phenyl-6-(3-pyridin-2-ylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 164845252
9-tert-butyl-3-carbazol-9-ylcarbazole;9-tert-butyl-1,8-diphenylcarbazole
CID 163621897
2-chloro-4-phenyl-1-propan-2-ylbenzimidazole
CID 58212780
9-tert-butyl-3-carbazol-9-ylcarbazole;9-tert-butyl-1,8-diphenylcarbazole;9-tert-butyl-1-phenylcarbazole
CID 167590629
5-[3-(2,3,5,6-tetraphenylphenyl)phenyl]-4,7-bis(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole
CID 140947900
2-tert-butyl-4-phenyl-1,3-benzoxazole
CID 177085826
9-tert-butyl-3-carbazol-9-ylcarbazole;9-tert-butyl-1,8-diphenylcarbazole;9-tert-butyl-1-phenylcarbazole;methane
CID 159278702
2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(6-phenylbenzimidazolo[1,2-a]benzimidazol-4-yl)phenyl]imidazol-2-yl]phenol
CID 168721298
6-carbazol-9-yl-4-phenylbenzimidazolo[1,2-a]quinoxaline
CID 166050907
2-[3-(6-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazol-4-yl)phenyl]phenol
CID 164823466
9-[2-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-1-phenylcarbazole
CID 170008009

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4,7-diphenylbenzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 5-tert-butyl-4,7-diphenylbenzimidazolo[1,2-a]benzimidazole (CID 138463056) is 5-tert-butyl-4,7-diphenylbenzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 5-tert-butyl-4,7-diphenylbenzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 5-tert-butyl-4,7-diphenylbenzimidazolo[1,2-a]benzimidazole is CC(C)(C)n1c2c(-c3ccccc3)cccc2n2c3cccc(-c4ccccc4)c3nc12.
What is the InChIKey of 5-tert-butyl-4,7-diphenylbenzimidazolo[1,2-a]benzimidazole?
The InChIKey is NNPTULCNYBNDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3/c1-29(2,3)32-27-23(21-14-8-5-9-15-21)17-11-19-25(27)31-24-18-10-16-22(26(24)30-28(31)32)20-12-6-4-7-13-20/h4-19H,1-3H3.
What are the key properties of 5-tert-butyl-4,7-diphenylbenzimidazolo[1,2-a]benzimidazole?
5-tert-butyl-4,7-diphenylbenzimidazolo[1,2-a]benzimidazole has a molecular weight of 415.54 g/mol, XLogP of 7.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4,7-diphenylbenzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 138463056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).