N,2-dimethylaniline;ethane;2-[4-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-1H-pyrrol-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole;toluene

C48H54N4 — CID 145368841

IUPACN,2-dimethylaniline;ethane;2-[4-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-1H-pyrrol-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole;toluene
SMILESCC.CCC1=CC=C(c2c[nH]c(-c3ccc(C4Nc5ccccc5N4c4ccccc4)cc3)c2)CC1.CNc1ccccc1C.Cc1ccccc1
InChIInChI=1S/C31H29N3.C8H11N.C7H8.C2H6/c1-2-22-12-14-23(15-13-22)26-20-29(32-21-26)24-16-18-25(19-17-24)31-33-28-10-6-7-11-30(28)34(31)27-8-4-3-5-9-27;1-7-5-3-4-6-8(7)9-2;1-7-5-3-2-4-6-7;1-2/h3-12,14,16-21,31-33H,2,13,15H2,1H3;3-6,9H,1-2H3;2-6H,1H3;1-2H3
InChIKeyRMHXKIAZYUFTQZ-UHFFFAOYSA-N
MW686.99 g/mol
LogP13.52
Rot. Bonds6

About N,2-dimethylaniline;ethane;2-[4-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-1H-pyrrol-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole;toluene

N,2-dimethylaniline;ethane;2-[4-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-1H-pyrrol-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole;toluene (PubChem CID 145368841) has the molecular formula C48H54N4 and a molecular weight of 686.99 g/mol. Its IUPAC name is N,2-dimethylaniline;ethane;2-[4-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-1H-pyrrol-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole;toluene.

Molecular Properties

Compound NameN,2-dimethylaniline;ethane;2-[4-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-1H-pyrrol-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole;toluene
PubChem CID145368841
Molecular FormulaC48H54N4
Molecular Weight686.99 g/mol
Exact Mass686.43
IUPAC NameN,2-dimethylaniline;ethane;2-[4-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-1H-pyrrol-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole;toluene
SMILESCC.CCC1=CC=C(c2c[nH]c(-c3ccc(C4Nc5ccccc5N4c4ccccc4)cc3)c2)CC1.CNc1ccccc1C.Cc1ccccc1
InChIInChI=1S/C31H29N3.C8H11N.C7H8.C2H6/c1-2-22-12-14-23(15-13-22)26-20-29(32-21-26)24-16-18-25(19-17-24)31-33-28-10-6-7-11-30(28)34(31)27-8-4-3-5-9-27;1-7-5-3-4-6-8(7)9-2;1-7-5-3-2-4-6-7;1-2/h3-12,14,16-21,31-33H,2,13,15H2,1H3;3-6,9H,1-2H3;2-6H,1H3;1-2H3
InChIKeyRMHXKIAZYUFTQZ-UHFFFAOYSA-N
XLogP13.52
TPSA43.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.99
LogP ≤ 513.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N,2-dimethylaniline;ethane;2-[4-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-1H-pyrrol-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole;toluene with MolForge

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Related Compounds

4-naphthalen-2-yl-2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-1,2-dihydroquinazoline
CID 145202401
2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-phenyl-1,2-dihydrobenzimidazole;ethane
CID 143688496
2-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]-3-phenyl-1,2-dihydrobenzimidazole
CID 143828963
N-phenyl-N-[4-[5-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-1H-imidazol-2-yl]phenyl]naphthalen-1-amine
CID 123506099
2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole;2-[3-[2-(3,5-diphenylphenyl)-10-(3-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]pyridine;2-[4-[2-(3,5-diphenylphenyl)-10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]pyridine
CID 159036101
3-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)-5-[4-phenyl-2-(3-phenylphenyl)-2H-azet-1-yl]phenyl]-1,2-dihydrobenzimidazole
CID 170071803
1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]benzimidazole
CID 70920417
2-[4-[9-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-10-(4-phenylphenyl)anthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole
CID 118617935
2-[4-[3-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)phenyl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole
CID 146413990
4-phenyl-N-[4-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-N-[4-[3-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)phenyl]phenyl]aniline
CID 122424894
3-phenyl-2-[3-[6-phenyl-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-1,2-dihydrobenzimidazole
CID 170061747
3-[4-(3-fluoranthen-3-ylphenyl)phenyl]-2-phenyl-1,2-dihydrobenzimidazole
CID 130241480

Frequently Asked Questions

What is the IUPAC name of N,2-dimethylaniline;ethane;2-[4-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-1H-pyrrol-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole;toluene?
The IUPAC name of N,2-dimethylaniline;ethane;2-[4-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-1H-pyrrol-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole;toluene (CID 145368841) is N,2-dimethylaniline;ethane;2-[4-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-1H-pyrrol-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole;toluene.
What is the SMILES notation for N,2-dimethylaniline;ethane;2-[4-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-1H-pyrrol-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole;toluene?
The canonical SMILES for N,2-dimethylaniline;ethane;2-[4-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-1H-pyrrol-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole;toluene is CC.CCC1=CC=C(c2c[nH]c(-c3ccc(C4Nc5ccccc5N4c4ccccc4)cc3)c2)CC1.CNc1ccccc1C.Cc1ccccc1.
What is the InChIKey of N,2-dimethylaniline;ethane;2-[4-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-1H-pyrrol-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole;toluene?
The InChIKey is RMHXKIAZYUFTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3.C8H11N.C7H8.C2H6/c1-2-22-12-14-23(15-13-22)26-20-29(32-21-26)24-16-18-25(19-17-24)31-33-28-10-6-7-11-30(28)34(31)27-8-4-3-5-9-27;1-7-5-3-4-6-8(7)9-2;1-7-5-3-2-4-6-7;1-2/h3-12,14,16-21,31-33H,2,13,15H2,1H3;3-6,9H,1-2H3;2-6H,1H3;1-2H3.
What are the key properties of N,2-dimethylaniline;ethane;2-[4-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-1H-pyrrol-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole;toluene?
N,2-dimethylaniline;ethane;2-[4-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-1H-pyrrol-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole;toluene has a molecular weight of 686.99 g/mol, XLogP of 13.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethylaniline;ethane;2-[4-[4-(4-ethylcyclohexa-1,3-dien-1-yl)-1H-pyrrol-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole;toluene is sourced from PubChem (CID 145368841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).