(2S)-1,3-diethyl-2-methyl-4-nitro-2-phenyl-6-tritylbenzimidazole

C37H35N3O2 — CID 7233362

IUPAC(2S)-1,3-diethyl-2-methyl-4-nitro-2-phenyl-6-tritylbenzimidazole
SMILESCCN1c2cc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc([N+](=O)[O-])c2N(CC)[C@@]1(C)c1ccccc1
InChIInChI=1S/C37H35N3O2/c1-4-38-33-26-32(27-34(40(41)42)35(33)39(5-2)36(38,3)28-18-10-6-11-19-28)37(29-20-12-7-13-21-29,30-22-14-8-15-23-30)31-24-16-9-17-25-31/h6-27H,4-5H2,1-3H3/t36-/m0/s1
InChIKeyDGMQMJARJPBXLN-BHVANESWSA-N
MW553.71 g/mol
LogP8.52
Rot. Bonds8

About (2S)-1,3-diethyl-2-methyl-4-nitro-2-phenyl-6-tritylbenzimidazole

(2S)-1,3-diethyl-2-methyl-4-nitro-2-phenyl-6-tritylbenzimidazole (PubChem CID 7233362) has the molecular formula C37H35N3O2 and a molecular weight of 553.71 g/mol. Its IUPAC name is (2S)-1,3-diethyl-2-methyl-4-nitro-2-phenyl-6-tritylbenzimidazole.

Molecular Properties

Compound Name(2S)-1,3-diethyl-2-methyl-4-nitro-2-phenyl-6-tritylbenzimidazole
PubChem CID7233362
Molecular FormulaC37H35N3O2
Molecular Weight553.71 g/mol
Exact Mass553.27
IUPAC Name(2S)-1,3-diethyl-2-methyl-4-nitro-2-phenyl-6-tritylbenzimidazole
SMILESCCN1c2cc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc([N+](=O)[O-])c2N(CC)[C@@]1(C)c1ccccc1
InChIInChI=1S/C37H35N3O2/c1-4-38-33-26-32(27-34(40(41)42)35(33)39(5-2)36(38,3)28-18-10-6-11-19-28)37(29-20-12-7-13-21-29,30-22-14-8-15-23-30)31-24-16-9-17-25-31/h6-27H,4-5H2,1-3H3/t36-/m0/s1
InChIKeyDGMQMJARJPBXLN-BHVANESWSA-N
XLogP8.52
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2S)-1,3-diethyl-2-methyl-2-phenyl-5-tritylbenzimidazole
CID 7870145
(2S)-1,2,3-trimethyl-5-nitro-2-phenylbenzimidazole
CID 7360618
2-(4-tert-butyl-2-chloro-6-nitrophenyl)isoindole-1,3-dione
CID 168516993
4-tert-butyl-2-nitro-1-phenylbenzene
CID 12541280
1-(2,4-dinitrophenyl)-2-methyl-2-phenylaziridine
CID 102373762
4-tert-butyl-2-nitrophenolate
CID 101202828
1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline;tritylbenzene
CID 160674635
5-nitro-2-[4-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]-diphenylmethyl]phenyl]isoindole-1,3-dione
CID 17018691
5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene
CID 56737149
1-ethyl-5,7-dinitroindole-2,3-dione
CID 19772341
(3-nitrophenyl)-(2,2,4-trimethyl-6-tritylquinolin-1-yl)methanone
CID 2857133
1-[dinitro(phenyl)methyl]-2-nitrobenzene
CID 88645893

Frequently Asked Questions

What is the IUPAC name of (2S)-1,3-diethyl-2-methyl-4-nitro-2-phenyl-6-tritylbenzimidazole?
The IUPAC name of (2S)-1,3-diethyl-2-methyl-4-nitro-2-phenyl-6-tritylbenzimidazole (CID 7233362) is (2S)-1,3-diethyl-2-methyl-4-nitro-2-phenyl-6-tritylbenzimidazole.
What is the SMILES notation for (2S)-1,3-diethyl-2-methyl-4-nitro-2-phenyl-6-tritylbenzimidazole?
The canonical SMILES for (2S)-1,3-diethyl-2-methyl-4-nitro-2-phenyl-6-tritylbenzimidazole is CCN1c2cc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc([N+](=O)[O-])c2N(CC)[C@@]1(C)c1ccccc1.
What is the InChIKey of (2S)-1,3-diethyl-2-methyl-4-nitro-2-phenyl-6-tritylbenzimidazole?
The InChIKey is DGMQMJARJPBXLN-BHVANESWSA-N. The full InChI is InChI=1S/C37H35N3O2/c1-4-38-33-26-32(27-34(40(41)42)35(33)39(5-2)36(38,3)28-18-10-6-11-19-28)37(29-20-12-7-13-21-29,30-22-14-8-15-23-30)31-24-16-9-17-25-31/h6-27H,4-5H2,1-3H3/t36-/m0/s1.
What are the key properties of (2S)-1,3-diethyl-2-methyl-4-nitro-2-phenyl-6-tritylbenzimidazole?
(2S)-1,3-diethyl-2-methyl-4-nitro-2-phenyl-6-tritylbenzimidazole has a molecular weight of 553.71 g/mol, XLogP of 8.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,3-diethyl-2-methyl-4-nitro-2-phenyl-6-tritylbenzimidazole is sourced from PubChem (CID 7233362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).