4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(3,5-diphenylcyclohexa-1,5-dien-1-yl)aniline

C44H31N3O2 — CID 163696315

IUPAC4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(3,5-diphenylcyclohexa-1,5-dien-1-yl)aniline
SMILESC1=C(c2ccccc2)CC(c2ccccc2)C=C1N(c1ccc(-c2nc3ccccc3o2)cc1)c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C44H31N3O2/c1-3-11-30(12-4-1)34-27-35(31-13-5-2-6-14-31)29-38(28-34)47(36-23-19-32(20-24-36)43-45-39-15-7-9-17-41(39)48-43)37-25-21-33(22-26-37)44-46-40-16-8-10-18-42(40)49-44/h1-26,28-29,34H,27H2
InChIKeyJXGXHPBQUORBSM-UHFFFAOYSA-N
MW633.75 g/mol
LogP11.60
Rot. Bonds7

About 4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(3,5-diphenylcyclohexa-1,5-dien-1-yl)aniline

4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(3,5-diphenylcyclohexa-1,5-dien-1-yl)aniline (PubChem CID 163696315) has the molecular formula C44H31N3O2 and a molecular weight of 633.75 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(3,5-diphenylcyclohexa-1,5-dien-1-yl)aniline.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(3,5-diphenylcyclohexa-1,5-dien-1-yl)aniline
PubChem CID163696315
Molecular FormulaC44H31N3O2
Molecular Weight633.75 g/mol
Exact Mass633.24
IUPAC Name4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(3,5-diphenylcyclohexa-1,5-dien-1-yl)aniline
SMILESC1=C(c2ccccc2)CC(c2ccccc2)C=C1N(c1ccc(-c2nc3ccccc3o2)cc1)c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C44H31N3O2/c1-3-11-30(12-4-1)34-27-35(31-13-5-2-6-14-31)29-38(28-34)47(36-23-19-32(20-24-36)43-45-39-15-7-9-17-41(39)48-43)37-25-21-33(22-26-37)44-46-40-16-8-10-18-42(40)49-44/h1-26,28-29,34H,27H2
InChIKeyJXGXHPBQUORBSM-UHFFFAOYSA-N
XLogP11.60
TPSA55.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.75
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 155402925
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 59707538
4-N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-N-naphthalen-1-yl-1-N,1-N-diphenylbenzene-1,4-diamine
CID 59500994
N,N-bis(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-4-(1,3-benzoxazol-2-yl)aniline
CID 163542114
N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[4-[3-[4-[4-(1,3-benzoxazol-2-yl)-N-(2-phenylphenyl)anilino]phenyl]quinoxalin-2-yl]phenyl]-2-phenylaniline
CID 88592158
N-phenyl-N-(4-phenylphenyl)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]-1,3-benzoxazol-5-amine
CID 153395125
4-(1,3-benzoxazol-2-yl)-N-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-phenylaniline
CID 59500916
2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 155473406
2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-N-[4-(2-phenyl-1,3-benzoxazol-5-yl)phenyl]-1,3-benzoxazol-6-amine
CID 163575240
2-[4-[4-(3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-1,3-benzoxazole
CID 163665901
N-[4-[8-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]phenyl]-N,4-diphenylaniline
CID 171754673
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-phenyl-N-[4-([1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]aniline
CID 176651596

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(3,5-diphenylcyclohexa-1,5-dien-1-yl)aniline?
The IUPAC name of 4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(3,5-diphenylcyclohexa-1,5-dien-1-yl)aniline (CID 163696315) is 4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(3,5-diphenylcyclohexa-1,5-dien-1-yl)aniline.
What is the SMILES notation for 4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(3,5-diphenylcyclohexa-1,5-dien-1-yl)aniline?
The canonical SMILES for 4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(3,5-diphenylcyclohexa-1,5-dien-1-yl)aniline is C1=C(c2ccccc2)CC(c2ccccc2)C=C1N(c1ccc(-c2nc3ccccc3o2)cc1)c1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of 4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(3,5-diphenylcyclohexa-1,5-dien-1-yl)aniline?
The InChIKey is JXGXHPBQUORBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3O2/c1-3-11-30(12-4-1)34-27-35(31-13-5-2-6-14-31)29-38(28-34)47(36-23-19-32(20-24-36)43-45-39-15-7-9-17-41(39)48-43)37-25-21-33(22-26-37)44-46-40-16-8-10-18-42(40)49-44/h1-26,28-29,34H,27H2.
What are the key properties of 4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(3,5-diphenylcyclohexa-1,5-dien-1-yl)aniline?
4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(3,5-diphenylcyclohexa-1,5-dien-1-yl)aniline has a molecular weight of 633.75 g/mol, XLogP of 11.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-(3,5-diphenylcyclohexa-1,5-dien-1-yl)aniline is sourced from PubChem (CID 163696315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).