N-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]-3-isoquinolin-1-yl-N-phenylaniline

C42H38N4 — CID 70654675

IUPACN-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]-3-isoquinolin-1-yl-N-phenylaniline
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1cccc(N(c2ccccc2)c2cccc(-c3nccc4ccccc34)c2)c1
InChIInChI=1S/C42H38N4/c1-29(2)37-21-12-22-38(30(3)4)41(37)45-26-25-44-42(45)33-15-11-19-36(28-33)46(34-16-6-5-7-17-34)35-18-10-14-32(27-35)40-39-20-9-8-13-31(39)23-24-43-40/h5-30H,1-4H3
InChIKeyWMEPPDFGDXRYRH-UHFFFAOYSA-N
MW598.79 g/mol
LogP11.47
Rot. Bonds8

About N-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]-3-isoquinolin-1-yl-N-phenylaniline

N-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]-3-isoquinolin-1-yl-N-phenylaniline (PubChem CID 70654675) has the molecular formula C42H38N4 and a molecular weight of 598.79 g/mol. Its IUPAC name is N-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]-3-isoquinolin-1-yl-N-phenylaniline.

Molecular Properties

Compound NameN-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]-3-isoquinolin-1-yl-N-phenylaniline
PubChem CID70654675
Molecular FormulaC42H38N4
Molecular Weight598.79 g/mol
Exact Mass598.31
IUPAC NameN-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]-3-isoquinolin-1-yl-N-phenylaniline
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1cccc(N(c2ccccc2)c2cccc(-c3nccc4ccccc34)c2)c1
InChIInChI=1S/C42H38N4/c1-29(2)37-21-12-22-38(30(3)4)41(37)45-26-25-44-42(45)33-15-11-19-36(28-33)46(34-16-6-5-7-17-34)35-18-10-14-32(27-35)40-39-20-9-8-13-31(39)23-24-43-40/h5-30H,1-4H3
InChIKeyWMEPPDFGDXRYRH-UHFFFAOYSA-N
XLogP11.47
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]-(3-isoquinolin-1-ylphenyl)-phenylsilane
CID 158714839
1-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]-diphenylmethyl]phenyl]isoquinoline
CID 140593618
1-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]phenyl]isoquinoline;3-isoquinolin-1-ylphenol
CID 175033695
N-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-N-phenyl-3-(1-phenylimidazol-2-yl)aniline
CID 140594023
N-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-N-methylaniline
CID 140593461
1-[1,3-di(propan-2-yl)naphthalen-2-yl]-2-phenylimidazole
CID 140866303
1-[2,6-di(propan-2-yl)phenyl]-2-[3-[3-[1-[4-[4-(2-phenylimidazol-1-yl)-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]phenyl]imidazole
CID 140803144
3-[(3-isoquinolin-1-ylphenyl)-[3-(N-phenylanilino)phenyl]phosphinothioyl]-N,N-diphenylaniline
CID 140617409
1-[2,6-di(propan-2-yl)-4-triphenylen-2-ylphenyl]-2-phenylimidazole
CID 140866253
N-[9-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]carbazol-2-yl]-9-(4-methyl-2-pyridinyl)-N-phenylcarbazol-2-amine
CID 140743408
1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]methyl]phenyl]benzimidazole
CID 158295187
1-[4-methyl-2-(3-methylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole
CID 140706720

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]-3-isoquinolin-1-yl-N-phenylaniline?
The IUPAC name of N-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]-3-isoquinolin-1-yl-N-phenylaniline (CID 70654675) is N-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]-3-isoquinolin-1-yl-N-phenylaniline.
What is the SMILES notation for N-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]-3-isoquinolin-1-yl-N-phenylaniline?
The canonical SMILES for N-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]-3-isoquinolin-1-yl-N-phenylaniline is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1cccc(N(c2ccccc2)c2cccc(-c3nccc4ccccc34)c2)c1.
What is the InChIKey of N-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]-3-isoquinolin-1-yl-N-phenylaniline?
The InChIKey is WMEPPDFGDXRYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N4/c1-29(2)37-21-12-22-38(30(3)4)41(37)45-26-25-44-42(45)33-15-11-19-36(28-33)46(34-16-6-5-7-17-34)35-18-10-14-32(27-35)40-39-20-9-8-13-31(39)23-24-43-40/h5-30H,1-4H3.
What are the key properties of N-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]-3-isoquinolin-1-yl-N-phenylaniline?
N-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]-3-isoquinolin-1-yl-N-phenylaniline has a molecular weight of 598.79 g/mol, XLogP of 11.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]-3-isoquinolin-1-yl-N-phenylaniline is sourced from PubChem (CID 70654675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).