6-(N-cyclohexa-1,5-dien-1-ylanilino)-2-(N-phenylanilino)xanthen-9-one

C37H28N2O2 — CID 145444862

IUPAC6-(N-cyclohexa-1,5-dien-1-ylanilino)-2-(N-phenylanilino)xanthen-9-one
SMILESO=c1c2ccc(N(C3=CCCC=C3)c3ccccc3)cc2oc2ccc(N(c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C37H28N2O2/c40-37-33-23-21-32(39(29-17-9-3-10-18-29)30-19-11-4-12-20-30)26-36(33)41-35-24-22-31(25-34(35)37)38(27-13-5-1-6-14-27)28-15-7-2-8-16-28/h1-3,5-11,13-26H,4,12H2
InChIKeyLHHUFCAOWIDTOF-UHFFFAOYSA-N
MW532.64 g/mol
LogP9.79
Rot. Bonds6

About 6-(N-cyclohexa-1,5-dien-1-ylanilino)-2-(N-phenylanilino)xanthen-9-one

6-(N-cyclohexa-1,5-dien-1-ylanilino)-2-(N-phenylanilino)xanthen-9-one (PubChem CID 145444862) has the molecular formula C37H28N2O2 and a molecular weight of 532.64 g/mol. Its IUPAC name is 6-(N-cyclohexa-1,5-dien-1-ylanilino)-2-(N-phenylanilino)xanthen-9-one.

Molecular Properties

Compound Name6-(N-cyclohexa-1,5-dien-1-ylanilino)-2-(N-phenylanilino)xanthen-9-one
PubChem CID145444862
Molecular FormulaC37H28N2O2
Molecular Weight532.64 g/mol
Exact Mass532.22
IUPAC Name6-(N-cyclohexa-1,5-dien-1-ylanilino)-2-(N-phenylanilino)xanthen-9-one
SMILESO=c1c2ccc(N(C3=CCCC=C3)c3ccccc3)cc2oc2ccc(N(c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C37H28N2O2/c40-37-33-23-21-32(39(29-17-9-3-10-18-29)30-19-11-4-12-20-30)26-36(33)41-35-24-22-31(25-34(35)37)38(27-13-5-1-6-14-27)28-15-7-2-8-16-28/h1-3,5-11,13-26H,4,12H2
InChIKeyLHHUFCAOWIDTOF-UHFFFAOYSA-N
XLogP9.79
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-(N-phenylanilino)chromeno[3,2-b]xanthene-12,14-dione
CID 164765343
1-N-cyclohexa-1,5-dien-1-yl-4-N-[5,8-diphenyl-6,7-bis[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]naphthalen-2-yl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 163885983
1-N-dibenzofuran-2-yl-3-N-dibenzofuran-3-yl-3-N-[3-(N-dibenzofuran-2-ylanilino)phenyl]-1-N-phenylbenzene-1,3-diamine
CID 134198303
7-N-[8-(N-(3-methylcyclohexa-1,5-dien-1-yl)anilino)dibenzofuran-3-yl]-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine
CID 129194485
1-N,3-N-di(dibenzofuran-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 71126632
2-N-dibenzofuran-3-yl-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzofuran-2,7-diamine
CID 146576058
8-N-dibenzofuran-3-yl-2-N,8-N-diphenyl-2-N-(4-phenylphenyl)dibenzofuran-2,8-diamine
CID 146576028
N,N-diphenyldibenzofuran-2-amine
CID 58038469
17,18-diphenyl-7-(N-phenylanilino)-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one
CID 164758765
N,N-bis(4-phenylphenyl)dibenzofuran-2-amine;N,N-bis(4-phenylphenyl)dibenzofuran-3-amine;4-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 157238587
N-phenyl-N-(4-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-amine
CID 138651086
2-[9-(N-phenylanilino)-[1]benzofuro[3,2-b]carbazol-11-yl]xanthen-9-one
CID 142288898

Frequently Asked Questions

What is the IUPAC name of 6-(N-cyclohexa-1,5-dien-1-ylanilino)-2-(N-phenylanilino)xanthen-9-one?
The IUPAC name of 6-(N-cyclohexa-1,5-dien-1-ylanilino)-2-(N-phenylanilino)xanthen-9-one (CID 145444862) is 6-(N-cyclohexa-1,5-dien-1-ylanilino)-2-(N-phenylanilino)xanthen-9-one.
What is the SMILES notation for 6-(N-cyclohexa-1,5-dien-1-ylanilino)-2-(N-phenylanilino)xanthen-9-one?
The canonical SMILES for 6-(N-cyclohexa-1,5-dien-1-ylanilino)-2-(N-phenylanilino)xanthen-9-one is O=c1c2ccc(N(C3=CCCC=C3)c3ccccc3)cc2oc2ccc(N(c3ccccc3)c3ccccc3)cc12.
What is the InChIKey of 6-(N-cyclohexa-1,5-dien-1-ylanilino)-2-(N-phenylanilino)xanthen-9-one?
The InChIKey is LHHUFCAOWIDTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N2O2/c40-37-33-23-21-32(39(29-17-9-3-10-18-29)30-19-11-4-12-20-30)26-36(33)41-35-24-22-31(25-34(35)37)38(27-13-5-1-6-14-27)28-15-7-2-8-16-28/h1-3,5-11,13-26H,4,12H2.
What are the key properties of 6-(N-cyclohexa-1,5-dien-1-ylanilino)-2-(N-phenylanilino)xanthen-9-one?
6-(N-cyclohexa-1,5-dien-1-ylanilino)-2-(N-phenylanilino)xanthen-9-one has a molecular weight of 532.64 g/mol, XLogP of 9.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(N-cyclohexa-1,5-dien-1-ylanilino)-2-(N-phenylanilino)xanthen-9-one is sourced from PubChem (CID 145444862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).