2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-7-(N-phenylanilino)phenoxazin-10-yl]xanthen-9-one

C49H35N3O3 — CID 142288449

IUPAC2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-7-(N-phenylanilino)phenoxazin-10-yl]xanthen-9-one
SMILESC=C/C=C(\C=C)N(c1ccccc1)c1ccc2c(c1)Oc1cc(N(c3ccccc3)c3ccccc3)ccc1N2c1ccc2oc3ccccc3c(=O)c2c1
InChIInChI=1S/C49H35N3O3/c1-3-16-34(4-2)50(35-17-8-5-9-18-35)39-25-28-43-47(32-39)55-48-33-40(51(36-19-10-6-11-20-36)37-21-12-7-13-22-37)26-29-44(48)52(43)38-27-30-46-42(31-38)49(53)41-23-14-15-24-45(41)54-46/h3-33H,1-2H2/b34-16+
InChIKeyNUIMXKNOFHPBBE-AABVJFSESA-N
MW713.84 g/mol
LogP13.39
Rot. Bonds9

About 2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-7-(N-phenylanilino)phenoxazin-10-yl]xanthen-9-one

2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-7-(N-phenylanilino)phenoxazin-10-yl]xanthen-9-one (PubChem CID 142288449) has the molecular formula C49H35N3O3 and a molecular weight of 713.84 g/mol. Its IUPAC name is 2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-7-(N-phenylanilino)phenoxazin-10-yl]xanthen-9-one.

Molecular Properties

Compound Name2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-7-(N-phenylanilino)phenoxazin-10-yl]xanthen-9-one
PubChem CID142288449
Molecular FormulaC49H35N3O3
Molecular Weight713.84 g/mol
Exact Mass713.27
IUPAC Name2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-7-(N-phenylanilino)phenoxazin-10-yl]xanthen-9-one
SMILESC=C/C=C(\C=C)N(c1ccccc1)c1ccc2c(c1)Oc1cc(N(c3ccccc3)c3ccccc3)ccc1N2c1ccc2oc3ccccc3c(=O)c2c1
InChIInChI=1S/C49H35N3O3/c1-3-16-34(4-2)50(35-17-8-5-9-18-35)39-25-28-43-47(32-39)55-48-33-40(51(36-19-10-6-11-20-36)37-21-12-7-13-22-37)26-29-44(48)52(43)38-27-30-46-42(31-38)49(53)41-23-14-15-24-45(41)54-46/h3-33H,1-2H2/b34-16+
InChIKeyNUIMXKNOFHPBBE-AABVJFSESA-N
XLogP13.39
TPSA49.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.84
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[17-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-21-methyl-10-phenyl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-14-yl]xanthen-9-one
CID 142288517
3-[4-[6-[dibenzofuran-3-yl-[(3E)-hexa-1,3,5-trien-3-yl]amino]-9,9,10-triphenylacridin-2-yl]phenyl]xanthen-9-one
CID 142288465
3-[3-[2-[[(3E)-hexa-1,3,5-trien-3-yl]-(9-phenylcarbazol-2-yl)amino]-9,9-dimethylacridin-10-yl]phenyl]xanthen-9-one
CID 142288448
2-phenoxazin-10-ylchromeno[3,2-b]xanthene-12,14-dione
CID 164765277
2-phenothiazin-10-ylxanthen-9-one
CID 130397701
4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]-N,N-diphenylaniline
CID 144794332
3-(N-phenylanilino)chromeno[3,2-b]xanthene-12,14-dione
CID 164765343
2-[9-(N-phenylanilino)-[1]benzofuro[3,2-b]carbazol-11-yl]xanthen-9-one
CID 142288898
N-dibenzofuran-2-yl-10-dibenzofuran-3-yl-N-naphthalen-2-ylphenoxazin-3-amine
CID 164811782
N-dibenzofuran-2-yl-10-dibenzothiophen-3-yl-N-(4-phenylphenyl)phenoxazin-3-amine
CID 163553739
N-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline
CID 166937509
N-[4-(14-dibenzofuran-2-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 129062185

Frequently Asked Questions

What is the IUPAC name of 2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-7-(N-phenylanilino)phenoxazin-10-yl]xanthen-9-one?
The IUPAC name of 2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-7-(N-phenylanilino)phenoxazin-10-yl]xanthen-9-one (CID 142288449) is 2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-7-(N-phenylanilino)phenoxazin-10-yl]xanthen-9-one.
What is the SMILES notation for 2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-7-(N-phenylanilino)phenoxazin-10-yl]xanthen-9-one?
The canonical SMILES for 2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-7-(N-phenylanilino)phenoxazin-10-yl]xanthen-9-one is C=C/C=C(\C=C)N(c1ccccc1)c1ccc2c(c1)Oc1cc(N(c3ccccc3)c3ccccc3)ccc1N2c1ccc2oc3ccccc3c(=O)c2c1.
What is the InChIKey of 2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-7-(N-phenylanilino)phenoxazin-10-yl]xanthen-9-one?
The InChIKey is NUIMXKNOFHPBBE-AABVJFSESA-N. The full InChI is InChI=1S/C49H35N3O3/c1-3-16-34(4-2)50(35-17-8-5-9-18-35)39-25-28-43-47(32-39)55-48-33-40(51(36-19-10-6-11-20-36)37-21-12-7-13-22-37)26-29-44(48)52(43)38-27-30-46-42(31-38)49(53)41-23-14-15-24-45(41)54-46/h3-33H,1-2H2/b34-16+.
What are the key properties of 2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-7-(N-phenylanilino)phenoxazin-10-yl]xanthen-9-one?
2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-7-(N-phenylanilino)phenoxazin-10-yl]xanthen-9-one has a molecular weight of 713.84 g/mol, XLogP of 13.39, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)-7-(N-phenylanilino)phenoxazin-10-yl]xanthen-9-one is sourced from PubChem (CID 142288449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).