[2-[4-[[6-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate

C33H29FN4O3 — CID 70053054

IUPAC[2-[4-[[6-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
SMILESCCCc1nc2c(C)cc(-c3nc4c(C)c(F)ccc4[nH]3)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1
InChIInChI=1S/C33H29FN4O3/c1-4-7-29-36-30-19(2)16-23(32-35-26-15-14-25(34)20(3)31(26)37-32)17-27(30)38(29)18-21-10-12-22(13-11-21)24-8-5-6-9-28(24)41-33(39)40/h5-6,8-17H,4,7,18H2,1-3H3,(H,35,37)(H,39,40)
InChIKeyJKMKTLJARXCJAC-UHFFFAOYSA-N
MW548.62 g/mol
LogP8.06
Rot. Bonds7

About [2-[4-[[6-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate

[2-[4-[[6-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 70053054) has the molecular formula C33H29FN4O3 and a molecular weight of 548.62 g/mol. Its IUPAC name is [2-[4-[[6-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[4-[[6-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
PubChem CID70053054
Molecular FormulaC33H29FN4O3
Molecular Weight548.62 g/mol
Exact Mass548.22
IUPAC Name[2-[4-[[6-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
SMILESCCCc1nc2c(C)cc(-c3nc4c(C)c(F)ccc4[nH]3)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1
InChIInChI=1S/C33H29FN4O3/c1-4-7-29-36-30-19(2)16-23(32-35-26-15-14-25(34)20(3)31(26)37-32)17-27(30)38(29)18-21-10-12-22(13-11-21)24-8-5-6-9-28(24)41-33(39)40/h5-6,8-17H,4,7,18H2,1-3H3,(H,35,37)(H,39,40)
InChIKeyJKMKTLJARXCJAC-UHFFFAOYSA-N
XLogP8.06
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[3-(4-{2'-[4-(3-Dimethylamino-propoxy)-phenyl]-3h,3'h-[5,5']bibenzoimidazolyl-2-yl}-phenoxy)-propyl]-dimethyl-amine
CID 1946
2-(4-(2-(2-fluoro-6-methoxyphenyl)-7-methyl-1H-benzo[d]imidazol-5-yl)piperidin-1-yl)-N-methylethanamine
CID 45487323
2-(4-(2-(4-fluoro-2-methoxyphenyl)-7-methyl-1H-benzo[d]imidazol-5-yl)piperidin-1-yl)-N-methylethanamine
CID 45487347
2-(4-(2-(2-methoxyphenyl)-4-methyl-1H-benzo[d]imidazol-6-yl)piperidin-1-yl)-N-methylethanamine
CID 45487361
2-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]methyl]-1H-benzimidazole
CID 17325420
2-[2-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]-N,N-dimethylethanamine
CID 44329362
1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(4-methoxyphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
CID 44524190
N-[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid
CID 44524523
N-[(4-methoxyphenyl)methyl]-1-[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
CID 44524527
1-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(4-methoxyphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
CID 44524529
1-(4-methoxyphenyl)-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
CID 44524533
N-[(4-methoxyphenyl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
CID 44524535

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[6-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [2-[4-[[6-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate (CID 70053054) is [2-[4-[[6-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [2-[4-[[6-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [2-[4-[[6-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate is CCCc1nc2c(C)cc(-c3nc4c(C)c(F)ccc4[nH]3)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1.
What is the InChIKey of [2-[4-[[6-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
The InChIKey is JKMKTLJARXCJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O3/c1-4-7-29-36-30-19(2)16-23(32-35-26-15-14-25(34)20(3)31(26)37-32)17-27(30)38(29)18-21-10-12-22(13-11-21)24-8-5-6-9-28(24)41-33(39)40/h5-6,8-17H,4,7,18H2,1-3H3,(H,35,37)(H,39,40).
What are the key properties of [2-[4-[[6-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
[2-[4-[[6-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 548.62 g/mol, XLogP of 8.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[6-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 70053054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).