N-phenyl-N-[(3E,5Z)-8-(2-phenyl-10H-[1,3]oxazolo[5,4-a]carbazol-7-yl)octa-1,3,5-trien-4-yl]aniline

C39H31N3O — CID 144788355

IUPACN-phenyl-N-[(3E,5Z)-8-(2-phenyl-10H-[1,3]oxazolo[5,4-a]carbazol-7-yl)octa-1,3,5-trien-4-yl]aniline
SMILESC=C/C=C(\C=C/CCc1ccc2[nH]c3c(ccc4nc(-c5ccccc5)oc43)c2c1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H31N3O/c1-2-14-30(42(31-18-8-4-9-19-31)32-20-10-5-11-21-32)22-13-12-15-28-23-25-35-34(27-28)33-24-26-36-38(37(33)40-35)43-39(41-36)29-16-6-3-7-17-29/h2-11,13-14,16-27,40H,1,12,15H2/b22-13-,30-14+
InChIKeyAKBONEUMEMSBKC-JPXOOPHUSA-N
MW557.70 g/mol
LogP10.53
Rot. Bonds9

About N-phenyl-N-[(3E,5Z)-8-(2-phenyl-10H-[1,3]oxazolo[5,4-a]carbazol-7-yl)octa-1,3,5-trien-4-yl]aniline

N-phenyl-N-[(3E,5Z)-8-(2-phenyl-10H-[1,3]oxazolo[5,4-a]carbazol-7-yl)octa-1,3,5-trien-4-yl]aniline (PubChem CID 144788355) has the molecular formula C39H31N3O and a molecular weight of 557.70 g/mol. Its IUPAC name is N-phenyl-N-[(3E,5Z)-8-(2-phenyl-10H-[1,3]oxazolo[5,4-a]carbazol-7-yl)octa-1,3,5-trien-4-yl]aniline.

Molecular Properties

Compound NameN-phenyl-N-[(3E,5Z)-8-(2-phenyl-10H-[1,3]oxazolo[5,4-a]carbazol-7-yl)octa-1,3,5-trien-4-yl]aniline
PubChem CID144788355
Molecular FormulaC39H31N3O
Molecular Weight557.70 g/mol
Exact Mass557.25
IUPAC NameN-phenyl-N-[(3E,5Z)-8-(2-phenyl-10H-[1,3]oxazolo[5,4-a]carbazol-7-yl)octa-1,3,5-trien-4-yl]aniline
SMILESC=C/C=C(\C=C/CCc1ccc2[nH]c3c(ccc4nc(-c5ccccc5)oc43)c2c1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H31N3O/c1-2-14-30(42(31-18-8-4-9-19-31)32-20-10-5-11-21-32)22-13-12-15-28-23-25-35-34(27-28)33-24-26-36-38(37(33)40-35)43-39(41-36)29-16-6-3-7-17-29/h2-11,13-14,16-27,40H,1,12,15H2/b22-13-,30-14+
InChIKeyAKBONEUMEMSBKC-JPXOOPHUSA-N
XLogP10.53
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.70
LogP ≤ 510.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-phenyl-N-[(3E,5Z)-8-(2-phenyl-10H-[1,3]oxazolo[5,4-a]carbazol-7-yl)octa-1,3,5-trien-4-yl]aniline with MolForge

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Related Compounds

ethane;N-phenyl-N-[(3E,5Z)-8-(2-phenyl-10H-[1,3]oxazolo[5,4-a]carbazol-7-yl)octa-1,3,5-trien-4-yl]aniline
CID 144788354
N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-phenyl-4-(2-phenyl-10H-[1,3]thiazolo[5,4-a]carbazol-7-yl)aniline
CID 144788316
N,4-diphenyl-N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]aniline
CID 154030880
1-N,3-N-diphenyl-1-N-[3-[3-(N-phenylanilino)phenyl]phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine
CID 171417058
N-dibenzofuran-2-yl-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-10-amine
CID 168742999
N-dibenzofuran-2-yl-2-phenyl-N-[3-(4-phenylphenyl)phenyl]naphtho[2,1-g][1,3]benzoxazol-10-amine
CID 176851647
1-N,1-N,3-N,5-N,5-N-pentakis-phenyl-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3,5-triamine
CID 171417112
N-dibenzofuran-3-yl-2-phenyl-N-(3-phenylphenyl)naphtho[1,2-g][1,3]benzoxazol-8-amine
CID 174293796
N,N-di(dibenzofuran-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-amine;hydride
CID 163563269
N-dibenzofuran-3-yl-17-phenyl-N-(3-phenylphenyl)-16-oxa-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2,4,6,8(13),9,11,15(19),17,20-decaen-11-amine
CID 165027441
N,N-di(dibenzofuran-3-yl)-2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
CID 167125004
N,2-diphenyl-N-(3-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-9-amine
CID 168743018

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[(3E,5Z)-8-(2-phenyl-10H-[1,3]oxazolo[5,4-a]carbazol-7-yl)octa-1,3,5-trien-4-yl]aniline?
The IUPAC name of N-phenyl-N-[(3E,5Z)-8-(2-phenyl-10H-[1,3]oxazolo[5,4-a]carbazol-7-yl)octa-1,3,5-trien-4-yl]aniline (CID 144788355) is N-phenyl-N-[(3E,5Z)-8-(2-phenyl-10H-[1,3]oxazolo[5,4-a]carbazol-7-yl)octa-1,3,5-trien-4-yl]aniline.
What is the SMILES notation for N-phenyl-N-[(3E,5Z)-8-(2-phenyl-10H-[1,3]oxazolo[5,4-a]carbazol-7-yl)octa-1,3,5-trien-4-yl]aniline?
The canonical SMILES for N-phenyl-N-[(3E,5Z)-8-(2-phenyl-10H-[1,3]oxazolo[5,4-a]carbazol-7-yl)octa-1,3,5-trien-4-yl]aniline is C=C/C=C(\C=C/CCc1ccc2[nH]c3c(ccc4nc(-c5ccccc5)oc43)c2c1)N(c1ccccc1)c1ccccc1.
What is the InChIKey of N-phenyl-N-[(3E,5Z)-8-(2-phenyl-10H-[1,3]oxazolo[5,4-a]carbazol-7-yl)octa-1,3,5-trien-4-yl]aniline?
The InChIKey is AKBONEUMEMSBKC-JPXOOPHUSA-N. The full InChI is InChI=1S/C39H31N3O/c1-2-14-30(42(31-18-8-4-9-19-31)32-20-10-5-11-21-32)22-13-12-15-28-23-25-35-34(27-28)33-24-26-36-38(37(33)40-35)43-39(41-36)29-16-6-3-7-17-29/h2-11,13-14,16-27,40H,1,12,15H2/b22-13-,30-14+.
What are the key properties of N-phenyl-N-[(3E,5Z)-8-(2-phenyl-10H-[1,3]oxazolo[5,4-a]carbazol-7-yl)octa-1,3,5-trien-4-yl]aniline?
N-phenyl-N-[(3E,5Z)-8-(2-phenyl-10H-[1,3]oxazolo[5,4-a]carbazol-7-yl)octa-1,3,5-trien-4-yl]aniline has a molecular weight of 557.70 g/mol, XLogP of 10.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[(3E,5Z)-8-(2-phenyl-10H-[1,3]oxazolo[5,4-a]carbazol-7-yl)octa-1,3,5-trien-4-yl]aniline is sourced from PubChem (CID 144788355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).