2-[3-(9-dibenzothiophen-4-ylcarbazol-4-yl)phenyl]-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-N-(4-phenylphenyl)aniline

C61H44N2S — CID 166659905

IUPAC2-[3-(9-dibenzothiophen-4-ylcarbazol-4-yl)phenyl]-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-N-(4-phenylphenyl)aniline
SMILESCC1C=CC(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccccc3-c3cccc(-c4cccc5c4c4ccccc4n5-c4cccc5c4sc4ccccc45)c3)cc2)=CC1
InChIInChI=1S/C61H44N2S/c1-41-28-30-43(31-29-41)45-34-38-49(39-35-45)62(48-36-32-44(33-37-48)42-14-3-2-4-15-42)55-23-8-5-18-50(55)46-16-11-17-47(40-46)51-21-12-25-57-60(51)54-20-6-9-24-56(54)63(57)58-26-13-22-53-52-19-7-10-27-59(52)64-61(53)58/h2-28,30-41H,29H2,1H3
InChIKeyQOVAPNVTJHNGDG-UHFFFAOYSA-N
MW837.10 g/mol
LogP17.60
Rot. Bonds8

About 2-[3-(9-dibenzothiophen-4-ylcarbazol-4-yl)phenyl]-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-N-(4-phenylphenyl)aniline

2-[3-(9-dibenzothiophen-4-ylcarbazol-4-yl)phenyl]-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-N-(4-phenylphenyl)aniline (PubChem CID 166659905) has the molecular formula C61H44N2S and a molecular weight of 837.10 g/mol. Its IUPAC name is 2-[3-(9-dibenzothiophen-4-ylcarbazol-4-yl)phenyl]-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name2-[3-(9-dibenzothiophen-4-ylcarbazol-4-yl)phenyl]-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-N-(4-phenylphenyl)aniline
PubChem CID166659905
Molecular FormulaC61H44N2S
Molecular Weight837.10 g/mol
Exact Mass836.32
IUPAC Name2-[3-(9-dibenzothiophen-4-ylcarbazol-4-yl)phenyl]-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-N-(4-phenylphenyl)aniline
SMILESCC1C=CC(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccccc3-c3cccc(-c4cccc5c4c4ccccc4n5-c4cccc5c4sc4ccccc45)c3)cc2)=CC1
InChIInChI=1S/C61H44N2S/c1-41-28-30-43(31-29-41)45-34-38-49(39-35-45)62(48-36-32-44(33-37-48)42-14-3-2-4-15-42)55-23-8-5-18-50(55)46-16-11-17-47(40-46)51-21-12-25-57-60(51)54-20-6-9-24-56(54)63(57)58-26-13-22-53-52-19-7-10-27-59(52)64-61(53)58/h2-28,30-41H,29H2,1H3
InChIKeyQOVAPNVTJHNGDG-UHFFFAOYSA-N
XLogP17.60
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.10
LogP ≤ 517.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(8-thia-21-azapentacyclo[17.7.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-10-yl)phenyl]aniline
CID 145314192
2-[3-[9-(6-methyl-6,7-dihydrodibenzothiophen-1-yl)carbazol-4-yl]phenyl]-N,N-bis(4-phenylphenyl)aniline
CID 167196450
N-[2-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]-N,2,4-triphenylaniline
CID 144844352
3-[2-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]-N,N-bis(4-phenylphenyl)aniline
CID 118086690
4-[2-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]-N,N-diphenylaniline
CID 118086505
2-phenyl-N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-[4-(4-phenylcyclohexa-1,5-dien-1-yl)phenyl]aniline
CID 167194962
N-(4-dibenzothiophen-4-ylphenyl)-N-[3-(9-phenylcarbazol-4-yl)phenyl]-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172501679
3-dibenzothiophen-1-yl-9-dibenzothiophen-4-yl-6-phenylcarbazole
CID 163571308
2-[3-(9-dibenzofuran-1-ylcarbazol-4-yl)phenyl]-N-[4-[4-[3-[3-[4-[4-[N-[2-[3-(9-dibenzothiophen-1-ylcarbazol-4-yl)phenyl]phenyl]-4-(4-phenylphenyl)anilino]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 166660251
N,N-bis(4-phenylphenyl)-2-[3-[9-(4-phenylphenyl)carbazol-4-yl]phenyl]aniline
CID 167196113
N-[4-[4-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-3-amine
CID 167322828
3-[4-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]-N,N-diphenylaniline
CID 118086568

Frequently Asked Questions

What is the IUPAC name of 2-[3-(9-dibenzothiophen-4-ylcarbazol-4-yl)phenyl]-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-N-(4-phenylphenyl)aniline?
The IUPAC name of 2-[3-(9-dibenzothiophen-4-ylcarbazol-4-yl)phenyl]-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-N-(4-phenylphenyl)aniline (CID 166659905) is 2-[3-(9-dibenzothiophen-4-ylcarbazol-4-yl)phenyl]-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 2-[3-(9-dibenzothiophen-4-ylcarbazol-4-yl)phenyl]-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-N-(4-phenylphenyl)aniline?
The canonical SMILES for 2-[3-(9-dibenzothiophen-4-ylcarbazol-4-yl)phenyl]-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-N-(4-phenylphenyl)aniline is CC1C=CC(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccccc3-c3cccc(-c4cccc5c4c4ccccc4n5-c4cccc5c4sc4ccccc45)c3)cc2)=CC1.
What is the InChIKey of 2-[3-(9-dibenzothiophen-4-ylcarbazol-4-yl)phenyl]-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-N-(4-phenylphenyl)aniline?
The InChIKey is QOVAPNVTJHNGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H44N2S/c1-41-28-30-43(31-29-41)45-34-38-49(39-35-45)62(48-36-32-44(33-37-48)42-14-3-2-4-15-42)55-23-8-5-18-50(55)46-16-11-17-47(40-46)51-21-12-25-57-60(51)54-20-6-9-24-56(54)63(57)58-26-13-22-53-52-19-7-10-27-59(52)64-61(53)58/h2-28,30-41H,29H2,1H3.
What are the key properties of 2-[3-(9-dibenzothiophen-4-ylcarbazol-4-yl)phenyl]-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-N-(4-phenylphenyl)aniline?
2-[3-(9-dibenzothiophen-4-ylcarbazol-4-yl)phenyl]-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-N-(4-phenylphenyl)aniline has a molecular weight of 837.10 g/mol, XLogP of 17.60, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(9-dibenzothiophen-4-ylcarbazol-4-yl)phenyl]-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 166659905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).