3-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenyl-10H-phenothiazine

C24H19NS — CID 142508927

IUPAC3-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenyl-10H-phenothiazine
SMILESC=C/C=C(\C=C)c1ccc2c(c1)Sc1cc(-c3ccccc3)ccc1N2
InChIInChI=1S/C24H19NS/c1-3-8-17(4-2)19-11-13-21-23(15-19)26-24-16-20(12-14-22(24)25-21)18-9-6-5-7-10-18/h3-16,25H,1-2H2/b17-8+
InChIKeyGPDSYKCHGCGHNV-CAOOACKPSA-N
MW353.49 g/mol
LogP7.32
Rot. Bonds4

About 3-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenyl-10H-phenothiazine

3-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenyl-10H-phenothiazine (PubChem CID 142508927) has the molecular formula C24H19NS and a molecular weight of 353.49 g/mol. Its IUPAC name is 3-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenyl-10H-phenothiazine.

Molecular Properties

Compound Name3-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenyl-10H-phenothiazine
PubChem CID142508927
Molecular FormulaC24H19NS
Molecular Weight353.49 g/mol
Exact Mass353.12
IUPAC Name3-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenyl-10H-phenothiazine
SMILESC=C/C=C(\C=C)c1ccc2c(c1)Sc1cc(-c3ccccc3)ccc1N2
InChIInChI=1S/C24H19NS/c1-3-8-17(4-2)19-11-13-21-23(15-19)26-24-16-20(12-14-22(24)25-21)18-9-6-5-7-10-18/h3-16,25H,1-2H2/b17-8+
InChIKeyGPDSYKCHGCGHNV-CAOOACKPSA-N
XLogP7.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.49
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-4-(4-phenylphenyl)aniline
CID 88567954
N-[4-(4-hexa-1,3,5-trien-3-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 123956268
7-[(3E)-hexa-1,3,5-trien-3-yl]-20-phenylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene
CID 143948864
N-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-phenylaniline
CID 145280393
3-[(3E)-hexa-1,3,5-trien-3-yl]-9-phenyl-6-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 142521124
butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene
CID 143258113
4-(3,5-diphenylphenyl)-N-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]phenyl]aniline
CID 145003943
1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-(4-methylphenyl)benzene;1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-(3-phenylphenyl)benzene)
CID 142053995
2,3,5,6-tetradeuterio-N-phenyl-N-(4-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino)phenyl]aniline
CID 160604263
4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2,5-bis[4-(N-phenylanilino)phenyl]-1-N,1-N,4-N-tris(4-phenylphenyl)benzene-1,4-diamine
CID 144761756
2-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine
CID 145390977
2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-(3-methylphenyl)-6-phenyl-1,3,5-triazine
CID 144834616

Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenyl-10H-phenothiazine?
The IUPAC name of 3-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenyl-10H-phenothiazine (CID 142508927) is 3-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenyl-10H-phenothiazine.
What is the SMILES notation for 3-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenyl-10H-phenothiazine?
The canonical SMILES for 3-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenyl-10H-phenothiazine is C=C/C=C(\C=C)c1ccc2c(c1)Sc1cc(-c3ccccc3)ccc1N2.
What is the InChIKey of 3-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenyl-10H-phenothiazine?
The InChIKey is GPDSYKCHGCGHNV-CAOOACKPSA-N. The full InChI is InChI=1S/C24H19NS/c1-3-8-17(4-2)19-11-13-21-23(15-19)26-24-16-20(12-14-22(24)25-21)18-9-6-5-7-10-18/h3-16,25H,1-2H2/b17-8+.
What are the key properties of 3-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenyl-10H-phenothiazine?
3-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenyl-10H-phenothiazine has a molecular weight of 353.49 g/mol, XLogP of 7.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenyl-10H-phenothiazine is sourced from PubChem (CID 142508927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).