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

C47H34N2O — CID 170026537

IUPAC4-phenyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline
SMILESC1=CC(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cc4nc(-c5ccccc5)oc4c4ccccc34)cc2)CC=C1c1ccccc1
InChIInChI=1S/C47H34N2O/c1-4-12-33(13-5-1)35-20-26-39(27-21-35)49(40-28-22-36(23-29-40)34-14-6-2-7-15-34)41-30-24-37(25-31-41)44-32-45-46(43-19-11-10-18-42(43)44)50-47(48-45)38-16-8-3-9-17-38/h1-28,30-32,40H,29H2
InChIKeyLEGRYJYEOSLRGO-UHFFFAOYSA-N
MW642.80 g/mol
LogP12.53
Rot. Bonds7

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

4-phenyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline (PubChem CID 170026537) has the molecular formula C47H34N2O and a molecular weight of 642.80 g/mol. Its IUPAC name is 4-phenyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline.

Molecular Properties

Compound Name4-phenyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline
PubChem CID170026537
Molecular FormulaC47H34N2O
Molecular Weight642.80 g/mol
Exact Mass642.27
IUPAC Name4-phenyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline
SMILESC1=CC(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cc4nc(-c5ccccc5)oc4c4ccccc34)cc2)CC=C1c1ccccc1
InChIInChI=1S/C47H34N2O/c1-4-12-33(13-5-1)35-20-26-39(27-21-35)49(40-28-22-36(23-29-40)34-14-6-2-7-15-34)41-30-24-37(25-31-41)44-32-45-46(43-19-11-10-18-42(43)44)50-47(48-45)38-16-8-3-9-17-38/h1-28,30-32,40H,29H2
InChIKeyLEGRYJYEOSLRGO-UHFFFAOYSA-N
XLogP12.53
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)-N-(4-dibenzofuran-4-ylphenyl)-4-phenylaniline
CID 134171841
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-5-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-8-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
CID 167253427
N-(4-phenylphenyl)-N-[4-(4-triphenylen-1-ylphenyl)cyclohexa-2,4-dien-1-yl]phenanthren-9-amine
CID 153357645
N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-N-(4-phenylcyclohexa-2,4-dien-1-yl)dibenzofuran-2-amine
CID 170250079
N-[4-(4-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline
CID 138569576
3-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline;4-N,4-N-diphenyl-1-N-[4-(N-[4-(N-phenylanilino)phenyl]anilino)cyclohexa-2,4-dien-1-yl]-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 158633743
N-[4-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylcyclohexa-2,4-dien-1-yl)naphthalen-1-amine
CID 135299557
5-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)-2-[4-phenyl-2-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]aniline
CID 139322280
N-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-yl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline
CID 167262278
9,9-dimethyl-2-N,2-N-diphenyl-7-N-(4-phenylcyclohexa-2,4-dien-1-yl)-7-N-(4-phenylphenyl)fluorene-2,7-diamine
CID 167250657
N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-[4-(2-phenylphenyl)phenyl]spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-10,9'-fluorene]-17-amine
CID 138582742
11-dibenzofuran-3-yl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)benzo[a]carbazol-2-amine
CID 146186880

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline?
The IUPAC name of 4-phenyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline (CID 170026537) is 4-phenyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline.
What is the SMILES notation for 4-phenyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline?
The canonical SMILES for 4-phenyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline is C1=CC(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cc4nc(-c5ccccc5)oc4c4ccccc34)cc2)CC=C1c1ccccc1.
What is the InChIKey of 4-phenyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline?
The InChIKey is LEGRYJYEOSLRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34N2O/c1-4-12-33(13-5-1)35-20-26-39(27-21-35)49(40-28-22-36(23-29-40)34-14-6-2-7-15-34)41-30-24-37(25-31-41)44-32-45-46(43-19-11-10-18-42(43)44)50-47(48-45)38-16-8-3-9-17-38/h1-28,30-32,40H,29H2.
What are the key properties of 4-phenyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline?
4-phenyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline has a molecular weight of 642.80 g/mol, XLogP of 12.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline is sourced from PubChem (CID 170026537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).