N-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-4-naphthalen-2-ylaniline

C42H30N4O — CID 166960096

IUPACN-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-4-naphthalen-2-ylaniline
SMILESC1=C[C@H](c2nc3ccccc3o2)CC=C1N(c1ccc(-c2ccc3ccccc3c2)cc1)c1ccc(-c2cn3ccccc3n2)cc1
InChIInChI=1S/C42H30N4O/c1-2-8-33-27-34(13-12-29(33)7-1)30-14-20-35(21-15-30)46(36-22-16-31(17-23-36)39-28-45-26-6-5-11-41(45)43-39)37-24-18-32(19-25-37)42-44-38-9-3-4-10-40(38)47-42/h1-18,20-28,32H,19H2/t32-/m0/s1
InChIKeyJLGFWXUWQCUYBD-YTTGMZPUSA-N
MW606.73 g/mol
LogP10.73
Rot. Bonds6

About N-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-4-naphthalen-2-ylaniline

N-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-4-naphthalen-2-ylaniline (PubChem CID 166960096) has the molecular formula C42H30N4O and a molecular weight of 606.73 g/mol. Its IUPAC name is N-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-4-naphthalen-2-ylaniline.

Molecular Properties

Compound NameN-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-4-naphthalen-2-ylaniline
PubChem CID166960096
Molecular FormulaC42H30N4O
Molecular Weight606.73 g/mol
Exact Mass606.24
IUPAC NameN-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-4-naphthalen-2-ylaniline
SMILESC1=C[C@H](c2nc3ccccc3o2)CC=C1N(c1ccc(-c2ccc3ccccc3c2)cc1)c1ccc(-c2cn3ccccc3n2)cc1
InChIInChI=1S/C42H30N4O/c1-2-8-33-27-34(13-12-29(33)7-1)30-14-20-35(21-15-30)46(36-22-16-31(17-23-36)39-28-45-26-6-5-11-41(45)43-39)37-24-18-32(19-25-37)42-44-38-9-3-4-10-40(38)47-42/h1-18,20-28,32H,19H2/t32-/m0/s1
InChIKeyJLGFWXUWQCUYBD-YTTGMZPUSA-N
XLogP10.73
TPSA46.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(10,10a-dihydro-7H-cyclohepta[b][1]benzofuran-9-yl)cyclohexa-1,3-dien-1-yl]-N-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-imidazo[1,2-a]pyridin-2-ylaniline
CID 166960172
N-(4-anthracen-2-ylphenyl)-N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)naphthalen-2-amine
CID 165150253
N-[4-(3a,7a-dihydro-1-benzothiophen-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-dibenzothiophen-2-ylaniline
CID 166960178
4-(6,7-dihydroisoquinolin-6-yl)-N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-N-(4-isoquinolin-6-ylphenyl)aniline
CID 166960242
2-[4-[6-[4-(1-benzofuran-5-yl)phenyl]pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole
CID 170046750
N-[4-(4-anthracen-2-ylphenyl)phenyl]-N-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]naphthalen-2-amine
CID 165150218
2-[4-(4-methylphenyl)phenyl]imidazo[1,2-a]pyridine
CID 58880683
4-imidazo[1,2-a]pyridin-2-yl-N-[4-[3-[4-(N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)anilino)phenyl]-6,7-bis(2,4,6-trimethylphenyl)quinoxalin-2-yl]phenyl]-N-phenylaniline
CID 88592203
2-[4-[3-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole
CID 167017444
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-naphthalen-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline
CID 171463408
2-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 170046632
2-[4-[4-[4-(1,8a-dihydronaphthalen-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole
CID 170047023

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-4-naphthalen-2-ylaniline?
The IUPAC name of N-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-4-naphthalen-2-ylaniline (CID 166960096) is N-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-4-naphthalen-2-ylaniline.
What is the SMILES notation for N-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-4-naphthalen-2-ylaniline?
The canonical SMILES for N-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-4-naphthalen-2-ylaniline is C1=C[C@H](c2nc3ccccc3o2)CC=C1N(c1ccc(-c2ccc3ccccc3c2)cc1)c1ccc(-c2cn3ccccc3n2)cc1.
What is the InChIKey of N-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-4-naphthalen-2-ylaniline?
The InChIKey is JLGFWXUWQCUYBD-YTTGMZPUSA-N. The full InChI is InChI=1S/C42H30N4O/c1-2-8-33-27-34(13-12-29(33)7-1)30-14-20-35(21-15-30)46(36-22-16-31(17-23-36)39-28-45-26-6-5-11-41(45)43-39)37-24-18-32(19-25-37)42-44-38-9-3-4-10-40(38)47-42/h1-18,20-28,32H,19H2/t32-/m0/s1.
What are the key properties of N-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-4-naphthalen-2-ylaniline?
N-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-4-naphthalen-2-ylaniline has a molecular weight of 606.73 g/mol, XLogP of 10.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-4-naphthalen-2-ylaniline is sourced from PubChem (CID 166960096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).