N-cyclohexa-1,5-dien-1-yl-4-[10-(3-dibenzothiophen-2-ylphenyl)-2-phenyl-[1,3]thiazolo[5,4-a]carbazol-7-yl]-N-phenylaniline

C55H37N3S2 — CID 144788295

IUPACN-cyclohexa-1,5-dien-1-yl-4-[10-(3-dibenzothiophen-2-ylphenyl)-2-phenyl-[1,3]thiazolo[5,4-a]carbazol-7-yl]-N-phenylaniline
SMILESC1=CC(N(c2ccccc2)c2ccc(-c3ccc4c(c3)c3ccc5nc(-c6ccccc6)sc5c3n4-c3cccc(-c4ccc5sc6ccccc6c5c4)c3)cc2)=CCC1
InChIInChI=1S/C55H37N3S2/c1-4-13-37(14-5-1)55-56-49-30-29-46-47-34-39(36-23-27-43(28-24-36)57(41-16-6-2-7-17-41)42-18-8-3-9-19-42)25-31-50(47)58(53(46)54(49)60-55)44-20-12-15-38(33-44)40-26-32-52-48(35-40)45-21-10-11-22-51(45)59-52/h1-2,4-8,10-35H,3,9H2
InChIKeyHPSQRFMSOUYLTC-UHFFFAOYSA-N
MW804.06 g/mol
LogP16.13
Rot. Bonds7

About N-cyclohexa-1,5-dien-1-yl-4-[10-(3-dibenzothiophen-2-ylphenyl)-2-phenyl-[1,3]thiazolo[5,4-a]carbazol-7-yl]-N-phenylaniline

N-cyclohexa-1,5-dien-1-yl-4-[10-(3-dibenzothiophen-2-ylphenyl)-2-phenyl-[1,3]thiazolo[5,4-a]carbazol-7-yl]-N-phenylaniline (PubChem CID 144788295) has the molecular formula C55H37N3S2 and a molecular weight of 804.06 g/mol. Its IUPAC name is N-cyclohexa-1,5-dien-1-yl-4-[10-(3-dibenzothiophen-2-ylphenyl)-2-phenyl-[1,3]thiazolo[5,4-a]carbazol-7-yl]-N-phenylaniline.

Molecular Properties

Compound NameN-cyclohexa-1,5-dien-1-yl-4-[10-(3-dibenzothiophen-2-ylphenyl)-2-phenyl-[1,3]thiazolo[5,4-a]carbazol-7-yl]-N-phenylaniline
PubChem CID144788295
Molecular FormulaC55H37N3S2
Molecular Weight804.06 g/mol
Exact Mass803.24
IUPAC NameN-cyclohexa-1,5-dien-1-yl-4-[10-(3-dibenzothiophen-2-ylphenyl)-2-phenyl-[1,3]thiazolo[5,4-a]carbazol-7-yl]-N-phenylaniline
SMILESC1=CC(N(c2ccccc2)c2ccc(-c3ccc4c(c3)c3ccc5nc(-c6ccccc6)sc5c3n4-c3cccc(-c4ccc5sc6ccccc6c5c4)c3)cc2)=CCC1
InChIInChI=1S/C55H37N3S2/c1-4-13-37(14-5-1)55-56-49-30-29-46-47-34-39(36-23-27-43(28-24-36)57(41-16-6-2-7-17-41)42-18-8-3-9-19-42)25-31-50(47)58(53(46)54(49)60-55)44-20-12-15-38(33-44)40-26-32-52-48(35-40)45-21-10-11-22-51(45)59-52/h1-2,4-8,10-35H,3,9H2
InChIKeyHPSQRFMSOUYLTC-UHFFFAOYSA-N
XLogP16.13
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.06
LogP ≤ 516.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-2-amine
CID 171411457
7-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-2,10-diphenyl-[1,3]thiazolo[5,4-a]carbazole
CID 144788222
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 171412021
N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 171411658
N,4-diphenyl-N-[4-[4-(3-phenyl-16-thia-3-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaen-7-yl)phenyl]phenyl]aniline
CID 126718544
4-(8,12-diphenyl-[1]benzothiolo[2,3-a]carbazol-3-yl)-N,N-diphenylaniline;N-[4-(8,12-diphenyl-[1]benzothiolo[2,3-a]carbazol-3-yl)phenyl]-N,4-diphenylaniline;N-[4-(8,12-diphenyl-[1]benzothiolo[2,3-a]carbazol-3-yl)phenyl]-N-phenylnaphthalen-1-amine
CID 161208702
2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-8-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole
CID 167453330
N-[4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N,4-diphenylaniline
CID 89492158
6-[9-(3-dibenzothiophen-2-ylphenyl)-7,8-dihydrocarbazol-3-yl]-2,9-diphenyl-[1,3]thiazolo[4,5-b]carbazole
CID 144788176
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 126580350
3-carbazol-9-yl-N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 146578528
4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N,N-diphenylaniline
CID 89491937

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,5-dien-1-yl-4-[10-(3-dibenzothiophen-2-ylphenyl)-2-phenyl-[1,3]thiazolo[5,4-a]carbazol-7-yl]-N-phenylaniline?
The IUPAC name of N-cyclohexa-1,5-dien-1-yl-4-[10-(3-dibenzothiophen-2-ylphenyl)-2-phenyl-[1,3]thiazolo[5,4-a]carbazol-7-yl]-N-phenylaniline (CID 144788295) is N-cyclohexa-1,5-dien-1-yl-4-[10-(3-dibenzothiophen-2-ylphenyl)-2-phenyl-[1,3]thiazolo[5,4-a]carbazol-7-yl]-N-phenylaniline.
What is the SMILES notation for N-cyclohexa-1,5-dien-1-yl-4-[10-(3-dibenzothiophen-2-ylphenyl)-2-phenyl-[1,3]thiazolo[5,4-a]carbazol-7-yl]-N-phenylaniline?
The canonical SMILES for N-cyclohexa-1,5-dien-1-yl-4-[10-(3-dibenzothiophen-2-ylphenyl)-2-phenyl-[1,3]thiazolo[5,4-a]carbazol-7-yl]-N-phenylaniline is C1=CC(N(c2ccccc2)c2ccc(-c3ccc4c(c3)c3ccc5nc(-c6ccccc6)sc5c3n4-c3cccc(-c4ccc5sc6ccccc6c5c4)c3)cc2)=CCC1.
What is the InChIKey of N-cyclohexa-1,5-dien-1-yl-4-[10-(3-dibenzothiophen-2-ylphenyl)-2-phenyl-[1,3]thiazolo[5,4-a]carbazol-7-yl]-N-phenylaniline?
The InChIKey is HPSQRFMSOUYLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N3S2/c1-4-13-37(14-5-1)55-56-49-30-29-46-47-34-39(36-23-27-43(28-24-36)57(41-16-6-2-7-17-41)42-18-8-3-9-19-42)25-31-50(47)58(53(46)54(49)60-55)44-20-12-15-38(33-44)40-26-32-52-48(35-40)45-21-10-11-22-51(45)59-52/h1-2,4-8,10-35H,3,9H2.
What are the key properties of N-cyclohexa-1,5-dien-1-yl-4-[10-(3-dibenzothiophen-2-ylphenyl)-2-phenyl-[1,3]thiazolo[5,4-a]carbazol-7-yl]-N-phenylaniline?
N-cyclohexa-1,5-dien-1-yl-4-[10-(3-dibenzothiophen-2-ylphenyl)-2-phenyl-[1,3]thiazolo[5,4-a]carbazol-7-yl]-N-phenylaniline has a molecular weight of 804.06 g/mol, XLogP of 16.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,5-dien-1-yl-4-[10-(3-dibenzothiophen-2-ylphenyl)-2-phenyl-[1,3]thiazolo[5,4-a]carbazol-7-yl]-N-phenylaniline is sourced from PubChem (CID 144788295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).