2-propan-2-yl-7-(2-propan-2-yl-3a,4,5,9b-tetrahydro-3H-benzo[e]benzimidazol-7-yl)-3H-benzo[e]benzimidazole

C28H30N4 — CID 139299188

IUPAC2-propan-2-yl-7-(2-propan-2-yl-3a,4,5,9b-tetrahydro-3H-benzo[e]benzimidazol-7-yl)-3H-benzo[e]benzimidazole
SMILESCC(C)C1=NC2c3ccc(-c4ccc5c(ccc6[nH]c(C(C)C)nc65)c4)cc3CCC2N1
InChIInChI=1S/C28H30N4/c1-15(2)27-29-23-11-7-19-13-17(5-9-21(19)25(23)31-27)18-6-10-22-20(14-18)8-12-24-26(22)32-28(30-24)16(3)4/h5-7,9-11,13-16,24,26H,8,12H2,1-4H3,(H,29,31)(H,30,32)
InChIKeyXYHFSNKRPPSLFJ-UHFFFAOYSA-N
MW422.58 g/mol
LogP6.52
Rot. Bonds3

About 2-propan-2-yl-7-(2-propan-2-yl-3a,4,5,9b-tetrahydro-3H-benzo[e]benzimidazol-7-yl)-3H-benzo[e]benzimidazole

2-propan-2-yl-7-(2-propan-2-yl-3a,4,5,9b-tetrahydro-3H-benzo[e]benzimidazol-7-yl)-3H-benzo[e]benzimidazole (PubChem CID 139299188) has the molecular formula C28H30N4 and a molecular weight of 422.58 g/mol. Its IUPAC name is 2-propan-2-yl-7-(2-propan-2-yl-3a,4,5,9b-tetrahydro-3H-benzo[e]benzimidazol-7-yl)-3H-benzo[e]benzimidazole.

Molecular Properties

Compound Name2-propan-2-yl-7-(2-propan-2-yl-3a,4,5,9b-tetrahydro-3H-benzo[e]benzimidazol-7-yl)-3H-benzo[e]benzimidazole
PubChem CID139299188
Molecular FormulaC28H30N4
Molecular Weight422.58 g/mol
Exact Mass422.25
IUPAC Name2-propan-2-yl-7-(2-propan-2-yl-3a,4,5,9b-tetrahydro-3H-benzo[e]benzimidazol-7-yl)-3H-benzo[e]benzimidazole
SMILESCC(C)C1=NC2c3ccc(-c4ccc5c(ccc6[nH]c(C(C)C)nc65)c4)cc3CCC2N1
InChIInChI=1S/C28H30N4/c1-15(2)27-29-23-11-7-19-13-17(5-9-21(19)25(23)31-27)18-6-10-22-20(14-18)8-12-24-26(22)32-28(30-24)16(3)4/h5-7,9-11,13-16,24,26H,8,12H2,1-4H3,(H,29,31)(H,30,32)
InChIKeyXYHFSNKRPPSLFJ-UHFFFAOYSA-N
XLogP6.52
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-[7-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 130457379
14-(2-methyl-3H-benzo[e]benzimidazol-7-yl)-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene
CID 67681656
1-[7-[2-(aminomethyl)-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]ethanamine
CID 123924626
7-[6-(2-methyl-1H-imidazol-5-yl)quinazolin-2-yl]-2-propan-2-yl-3H-benzo[e]benzimidazole
CID 134269754
4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaene;2-propan-2-yl-6-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3H-phenanthro[9,10-b]pyrrole;2-propan-2-yl-7-(4-propan-2-yl-3,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaene;2-propan-2-yl-6-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3H-phenanthro[9,10-b]pyrrole;2-propan-2-yl-7-(2-propan-2-yl-3H-phenanthro[9,10-b]pyrrol-6-yl)-3,4-dihydrochromeno[3,4-d]imidazole
CID 157313795
(1S)-1-[7-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine
CID 147744350
7-[4-[5-methyl-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazole
CID 163851585
2,9-di(propan-2-yl)-3H-benzo[e]benzimidazole
CID 58427029
5-[9,10-dimethyl-7-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthren-2-yl]-2-propan-2-yl-1H-imidazole;8,20-di(propan-2-yl)-7,9,19,21-tetrazaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),8,12,15,17(24),18(22),19-decaene;8,20-di(propan-2-yl)-7,9,19,21-tetrazaheptacyclo[13.10.0.02,13.05,12.06,10.016,23.018,22]pentacosa-1(15),2(13),3,5(12),6(10),7,16(23),20,24-nonaene;8,20-di(propan-2-yl)-7,19,21-triazaheptacyclo[13.10.0.02,13.04,11.06,10.016,23.018,22]pentacosa-1(15),2,4(11),6(10),7,12,16(23),18(22),20,24-decaene;methane;6-propan-2-yl-16-(2-propan-2-yl-1H-imidazol-5-yl)-5-azapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-1(12),2(9),4(8),5,10,13(18),14,16-octaene;2-propan-2-yl-5-[9-(2-propan-2-yl-1H-imidazol-5-yl)-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaenyl]-3H-indole;2-propan-2-yl-5-[9-(2-propan-2-yl-3H-pyrrol-4-yl)-11H-benzo[a]fluoren-3-yl]-1H-imidazole;6-propan-2-yl-16-(2-propan-2-yl-3H-pyrrol-4-yl)-5,7-diazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1,3(10),4(8),5,11,13(18),14,16-octaene;2-propan-2-yl-5-[9-(2-propan-2-yl-3H-pyrrol-4-yl)-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaenyl]-1H-imidazole
CID 159423994
4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene
CID 134269739
7-[4-[5-(iodomethyl)-2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-2-[(2S)-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazole
CID 89410638
8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole
CID 155070442

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-7-(2-propan-2-yl-3a,4,5,9b-tetrahydro-3H-benzo[e]benzimidazol-7-yl)-3H-benzo[e]benzimidazole?
The IUPAC name of 2-propan-2-yl-7-(2-propan-2-yl-3a,4,5,9b-tetrahydro-3H-benzo[e]benzimidazol-7-yl)-3H-benzo[e]benzimidazole (CID 139299188) is 2-propan-2-yl-7-(2-propan-2-yl-3a,4,5,9b-tetrahydro-3H-benzo[e]benzimidazol-7-yl)-3H-benzo[e]benzimidazole.
What is the SMILES notation for 2-propan-2-yl-7-(2-propan-2-yl-3a,4,5,9b-tetrahydro-3H-benzo[e]benzimidazol-7-yl)-3H-benzo[e]benzimidazole?
The canonical SMILES for 2-propan-2-yl-7-(2-propan-2-yl-3a,4,5,9b-tetrahydro-3H-benzo[e]benzimidazol-7-yl)-3H-benzo[e]benzimidazole is CC(C)C1=NC2c3ccc(-c4ccc5c(ccc6[nH]c(C(C)C)nc65)c4)cc3CCC2N1.
What is the InChIKey of 2-propan-2-yl-7-(2-propan-2-yl-3a,4,5,9b-tetrahydro-3H-benzo[e]benzimidazol-7-yl)-3H-benzo[e]benzimidazole?
The InChIKey is XYHFSNKRPPSLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4/c1-15(2)27-29-23-11-7-19-13-17(5-9-21(19)25(23)31-27)18-6-10-22-20(14-18)8-12-24-26(22)32-28(30-24)16(3)4/h5-7,9-11,13-16,24,26H,8,12H2,1-4H3,(H,29,31)(H,30,32).
What are the key properties of 2-propan-2-yl-7-(2-propan-2-yl-3a,4,5,9b-tetrahydro-3H-benzo[e]benzimidazol-7-yl)-3H-benzo[e]benzimidazole?
2-propan-2-yl-7-(2-propan-2-yl-3a,4,5,9b-tetrahydro-3H-benzo[e]benzimidazol-7-yl)-3H-benzo[e]benzimidazole has a molecular weight of 422.58 g/mol, XLogP of 6.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-7-(2-propan-2-yl-3a,4,5,9b-tetrahydro-3H-benzo[e]benzimidazol-7-yl)-3H-benzo[e]benzimidazole is sourced from PubChem (CID 139299188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).