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

C38H29N3S — CID 144788316

IUPACN-[(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
SMILESC=C/C(=C\C=C/C)N(c1ccccc1)c1ccc(-c2ccc3[nH]c4c(ccc5nc(-c6ccccc6)sc54)c3c2)cc1
InChIInChI=1S/C38H29N3S/c1-3-5-14-29(4-2)41(30-15-10-7-11-16-30)31-20-17-26(18-21-31)28-19-23-34-33(25-28)32-22-24-35-37(36(32)39-34)42-38(40-35)27-12-8-6-9-13-27/h3-25,39H,2H2,1H3/b5-3-,29-14+
InChIKeyNGBUVSLJUJRUGK-JEJUKRJASA-N
MW559.74 g/mol
LogP11.05
Rot. Bonds7

About 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

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 (PubChem CID 144788316) has the molecular formula C38H29N3S and a molecular weight of 559.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID144788316
Molecular FormulaC38H29N3S
Molecular Weight559.74 g/mol
Exact Mass559.21
IUPAC NameN-[(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
SMILESC=C/C(=C\C=C/C)N(c1ccccc1)c1ccc(-c2ccc3[nH]c4c(ccc5nc(-c6ccccc6)sc54)c3c2)cc1
InChIInChI=1S/C38H29N3S/c1-3-5-14-29(4-2)41(30-15-10-7-11-16-30)31-20-17-26(18-21-31)28-19-23-34-33(25-28)32-22-24-35-37(36(32)39-34)42-38(40-35)27-12-8-6-9-13-27/h3-25,39H,2H2,1H3/b5-3-,29-14+
InChIKeyNGBUVSLJUJRUGK-JEJUKRJASA-N
XLogP11.05
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.74
LogP ≤ 511.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10H-[1,3]thiazolo[5,4-a]carbazole
CID 144788185
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 171412021
N-[(2E,4Z)-hexa-2,4-dien-2-yl]-N-phenyl-4-triphenylen-2-ylaniline
CID 144920579
2-[4-[4-(3-bromophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-10H-[1,3]thiazolo[5,4-a]carbazole
CID 138474055
2-phenyl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine
CID 171411267
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-3-(4-phenylphenyl)aniline
CID 171411412
4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino]phenyl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]aniline
CID 145386837
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
2-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-amine
CID 171411837
N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-2-amine
CID 171411457
1-N,1-N-diphenyl-4-N-[(2E,4E)-5-(N-[4-(N-phenylanilino)phenyl]anilino)hepta-2,4,6-trien-2-yl]-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 130205076
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C(=C\C=C/C)N(c1ccccc1)c1ccc(-c2ccc3[nH]c4c(ccc5nc(-c6ccccc6)sc54)c3c2)cc1.
What is the InChIKey of 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?
The InChIKey is NGBUVSLJUJRUGK-JEJUKRJASA-N. The full InChI is InChI=1S/C38H29N3S/c1-3-5-14-29(4-2)41(30-15-10-7-11-16-30)31-20-17-26(18-21-31)28-19-23-34-33(25-28)32-22-24-35-37(36(32)39-34)42-38(40-35)27-12-8-6-9-13-27/h3-25,39H,2H2,1H3/b5-3-,29-14+.
What are the key properties of 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?
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 has a molecular weight of 559.74 g/mol, XLogP of 11.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144788316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).