(2E,4Z)-6-(6-phenyldibenzothiophen-4-yl)hepta-2,4,6-trien-3-amine

C25H21NS — CID 90135832

IUPAC(2E,4Z)-6-(6-phenyldibenzothiophen-4-yl)hepta-2,4,6-trien-3-amine
SMILESC=C(/C=C\C(N)=C/C)c1cccc2c1sc1c(-c3ccccc3)cccc12
InChIInChI=1S/C25H21NS/c1-3-19(26)16-15-17(2)20-11-7-13-22-23-14-8-12-21(25(23)27-24(20)22)18-9-5-4-6-10-18/h3-16H,2,26H2,1H3/b16-15-,19-3+
InChIKeyNRWSWIXEQHDBQK-VKEAPAOJSA-N
MW367.52 g/mol
LogP7.15
Rot. Bonds4

About (2E,4Z)-6-(6-phenyldibenzothiophen-4-yl)hepta-2,4,6-trien-3-amine

(2E,4Z)-6-(6-phenyldibenzothiophen-4-yl)hepta-2,4,6-trien-3-amine (PubChem CID 90135832) has the molecular formula C25H21NS and a molecular weight of 367.52 g/mol. Its IUPAC name is (2E,4Z)-6-(6-phenyldibenzothiophen-4-yl)hepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4Z)-6-(6-phenyldibenzothiophen-4-yl)hepta-2,4,6-trien-3-amine
PubChem CID90135832
Molecular FormulaC25H21NS
Molecular Weight367.52 g/mol
Exact Mass367.14
IUPAC Name(2E,4Z)-6-(6-phenyldibenzothiophen-4-yl)hepta-2,4,6-trien-3-amine
SMILESC=C(/C=C\C(N)=C/C)c1cccc2c1sc1c(-c3ccccc3)cccc12
InChIInChI=1S/C25H21NS/c1-3-19(26)16-15-17(2)20-11-7-13-22-23-14-8-12-21(25(23)27-24(20)22)18-9-5-4-6-10-18/h3-16H,2,26H2,1H3/b16-15-,19-3+
InChIKeyNRWSWIXEQHDBQK-VKEAPAOJSA-N
XLogP7.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.52
LogP ≤ 57.15
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

4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-6-phenyldibenzothiophene
CID 144661693
4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-(4-methylphenyl)dibenzothiophene
CID 144687861
2,4-diphenyl-6-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 118650954
4-phenyl-6-[2-(9-phenylfluoren-9-yl)phenyl]dibenzothiophene
CID 66656896
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
5-methyl-11-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 144782003
1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-5-(4-methylphenyl)naphthalene
CID 143516756
10-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122425736
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
4-(4-prop-1-en-2-ylphenyl)dibenzothiophene
CID 142405934
2-phenyl-4-(3-phenylphenyl)-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 118650922
buta-1,3-diene;2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425240

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-6-(6-phenyldibenzothiophen-4-yl)hepta-2,4,6-trien-3-amine?
The IUPAC name of (2E,4Z)-6-(6-phenyldibenzothiophen-4-yl)hepta-2,4,6-trien-3-amine (CID 90135832) is (2E,4Z)-6-(6-phenyldibenzothiophen-4-yl)hepta-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4Z)-6-(6-phenyldibenzothiophen-4-yl)hepta-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4Z)-6-(6-phenyldibenzothiophen-4-yl)hepta-2,4,6-trien-3-amine is C=C(/C=C\C(N)=C/C)c1cccc2c1sc1c(-c3ccccc3)cccc12.
What is the InChIKey of (2E,4Z)-6-(6-phenyldibenzothiophen-4-yl)hepta-2,4,6-trien-3-amine?
The InChIKey is NRWSWIXEQHDBQK-VKEAPAOJSA-N. The full InChI is InChI=1S/C25H21NS/c1-3-19(26)16-15-17(2)20-11-7-13-22-23-14-8-12-21(25(23)27-24(20)22)18-9-5-4-6-10-18/h3-16H,2,26H2,1H3/b16-15-,19-3+.
What are the key properties of (2E,4Z)-6-(6-phenyldibenzothiophen-4-yl)hepta-2,4,6-trien-3-amine?
(2E,4Z)-6-(6-phenyldibenzothiophen-4-yl)hepta-2,4,6-trien-3-amine has a molecular weight of 367.52 g/mol, XLogP of 7.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-6-(6-phenyldibenzothiophen-4-yl)hepta-2,4,6-trien-3-amine is sourced from PubChem (CID 90135832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).