2-cyclohexa-1,3-dien-1-yl-N-(2-dibenzothiophen-1-ylphenyl)-4-(9-phenylcarbazol-2-yl)aniline

C48H34N2S — CID 118534302

IUPAC2-cyclohexa-1,3-dien-1-yl-N-(2-dibenzothiophen-1-ylphenyl)-4-(9-phenylcarbazol-2-yl)aniline
SMILESC1=CCCC(c2cc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)ccc2Nc2ccccc2-c2cccc3sc4ccccc4c23)=C1
InChIInChI=1S/C48H34N2S/c1-3-14-32(15-4-1)41-30-33(34-26-28-38-37-19-8-11-23-44(37)50(45(38)31-34)35-16-5-2-6-17-35)27-29-43(41)49-42-22-10-7-18-36(42)39-21-13-25-47-48(39)40-20-9-12-24-46(40)51-47/h1-3,5-14,16-31,49H,4,15H2
InChIKeyJNYWHXPDQRZHQY-UHFFFAOYSA-N
MW670.88 g/mol
LogP13.96
Rot. Bonds6

About 2-cyclohexa-1,3-dien-1-yl-N-(2-dibenzothiophen-1-ylphenyl)-4-(9-phenylcarbazol-2-yl)aniline

2-cyclohexa-1,3-dien-1-yl-N-(2-dibenzothiophen-1-ylphenyl)-4-(9-phenylcarbazol-2-yl)aniline (PubChem CID 118534302) has the molecular formula C48H34N2S and a molecular weight of 670.88 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-N-(2-dibenzothiophen-1-ylphenyl)-4-(9-phenylcarbazol-2-yl)aniline.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-N-(2-dibenzothiophen-1-ylphenyl)-4-(9-phenylcarbazol-2-yl)aniline
PubChem CID118534302
Molecular FormulaC48H34N2S
Molecular Weight670.88 g/mol
Exact Mass670.24
IUPAC Name2-cyclohexa-1,3-dien-1-yl-N-(2-dibenzothiophen-1-ylphenyl)-4-(9-phenylcarbazol-2-yl)aniline
SMILESC1=CCCC(c2cc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)ccc2Nc2ccccc2-c2cccc3sc4ccccc4c23)=C1
InChIInChI=1S/C48H34N2S/c1-3-14-32(15-4-1)41-30-33(34-26-28-38-37-19-8-11-23-44(37)50(45(38)31-34)35-16-5-2-6-17-35)27-29-43(41)49-42-22-10-7-18-36(42)39-21-13-25-47-48(39)40-20-9-12-24-46(40)51-47/h1-3,5-14,16-31,49H,4,15H2
InChIKeyJNYWHXPDQRZHQY-UHFFFAOYSA-N
XLogP13.96
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.88
LogP ≤ 513.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-dibenzothiophen-2-yl-N-[2-phenyl-4-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-amine
CID 118534100
2-[9-(4-dibenzothiophen-1-ylphenyl)carbazol-4-yl]-9-phenylcarbazole
CID 166510069
2-[9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]carbazol-4-yl]-9-phenylcarbazole
CID 166510060
2-[9-(3-dibenzothiophen-1-ylphenyl)carbazol-4-yl]-9-phenylcarbazole
CID 166510074
9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]carbazole;9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-2,7-diphenylcarbazole;bis(9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-3,6-diphenylcarbazole)
CID 167639510
N-[4-(5-cyclohexa-1,3-dien-1-yl-7,9-diphenylcarbazol-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 145159851
2-(8-fluoranthen-3-yldibenzothiophen-2-yl)-9-phenylcarbazole
CID 122434626
2-cyclohexa-1,3-dien-1-yl-N-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[4-(2-phenylcarbazol-9-yl)phenyl]carbazol-2-yl]phenyl]-5-phenylaniline
CID 88947199
2-[4-(4-chloro-3-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 155474760
2-[9-(2-dibenzothiophen-2-ylphenyl)carbazol-4-yl]-9-phenylcarbazole
CID 166510089
N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(3-cyclohexa-1,3-dien-1-ylphenyl)dibenzothiophen-1-amine
CID 155396631
2-(4-dibenzofuran-2-yl-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 170534556

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-N-(2-dibenzothiophen-1-ylphenyl)-4-(9-phenylcarbazol-2-yl)aniline?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-N-(2-dibenzothiophen-1-ylphenyl)-4-(9-phenylcarbazol-2-yl)aniline (CID 118534302) is 2-cyclohexa-1,3-dien-1-yl-N-(2-dibenzothiophen-1-ylphenyl)-4-(9-phenylcarbazol-2-yl)aniline.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-N-(2-dibenzothiophen-1-ylphenyl)-4-(9-phenylcarbazol-2-yl)aniline?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-N-(2-dibenzothiophen-1-ylphenyl)-4-(9-phenylcarbazol-2-yl)aniline is C1=CCCC(c2cc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)ccc2Nc2ccccc2-c2cccc3sc4ccccc4c23)=C1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-N-(2-dibenzothiophen-1-ylphenyl)-4-(9-phenylcarbazol-2-yl)aniline?
The InChIKey is JNYWHXPDQRZHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N2S/c1-3-14-32(15-4-1)41-30-33(34-26-28-38-37-19-8-11-23-44(37)50(45(38)31-34)35-16-5-2-6-17-35)27-29-43(41)49-42-22-10-7-18-36(42)39-21-13-25-47-48(39)40-20-9-12-24-46(40)51-47/h1-3,5-14,16-31,49H,4,15H2.
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-N-(2-dibenzothiophen-1-ylphenyl)-4-(9-phenylcarbazol-2-yl)aniline?
2-cyclohexa-1,3-dien-1-yl-N-(2-dibenzothiophen-1-ylphenyl)-4-(9-phenylcarbazol-2-yl)aniline has a molecular weight of 670.88 g/mol, XLogP of 13.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-N-(2-dibenzothiophen-1-ylphenyl)-4-(9-phenylcarbazol-2-yl)aniline is sourced from PubChem (CID 118534302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).