3-dibenzothiophen-4-yl-2-(1,2,7,8-tetrahydrocarbazol-9-yl)aniline

C30H24N2S — CID 126596666

IUPAC3-dibenzothiophen-4-yl-2-(1,2,7,8-tetrahydrocarbazol-9-yl)aniline
SMILESNc1cccc(-c2cccc3c2sc2ccccc23)c1-n1c2c(c3c1CCC=C3)C=CCC2
InChIInChI=1S/C30H24N2S/c31-25-15-8-12-22(24-14-7-13-23-21-11-3-6-18-28(21)33-30(23)24)29(25)32-26-16-4-1-9-19(26)20-10-2-5-17-27(20)32/h1-3,6-15,18H,4-5,16-17,31H2
InChIKeyIHXNLELMRKBHCK-UHFFFAOYSA-N
MW444.60 g/mol
LogP8.01
Rot. Bonds2

About 3-dibenzothiophen-4-yl-2-(1,2,7,8-tetrahydrocarbazol-9-yl)aniline

3-dibenzothiophen-4-yl-2-(1,2,7,8-tetrahydrocarbazol-9-yl)aniline (PubChem CID 126596666) has the molecular formula C30H24N2S and a molecular weight of 444.60 g/mol. Its IUPAC name is 3-dibenzothiophen-4-yl-2-(1,2,7,8-tetrahydrocarbazol-9-yl)aniline.

Molecular Properties

Compound Name3-dibenzothiophen-4-yl-2-(1,2,7,8-tetrahydrocarbazol-9-yl)aniline
PubChem CID126596666
Molecular FormulaC30H24N2S
Molecular Weight444.60 g/mol
Exact Mass444.17
IUPAC Name3-dibenzothiophen-4-yl-2-(1,2,7,8-tetrahydrocarbazol-9-yl)aniline
SMILESNc1cccc(-c2cccc3c2sc2ccccc23)c1-n1c2c(c3c1CCC=C3)C=CCC2
InChIInChI=1S/C30H24N2S/c31-25-15-8-12-22(24-14-7-13-23-21-11-3-6-18-28(21)33-30(23)24)29(25)32-26-16-4-1-9-19(26)20-10-2-5-17-27(20)32/h1-3,6-15,18H,4-5,16-17,31H2
InChIKeyIHXNLELMRKBHCK-UHFFFAOYSA-N
XLogP8.01
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-dibenzothiophen-4-ylaniline
CID 58050240
3-carbazol-9-yl-9-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-(1,2-dihydrocarbazol-9-yl)carbazole
CID 67121653
4-[3-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]phenyl]dibenzothiophene
CID 70991547
12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2-dihydro-[1]benzothiolo[2,3-a]carbazole
CID 170135163
10-[4-(8-dibenzothiophen-4-yl-3,4-dihydrocarbazol-9-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 139457346
N-(4-dibenzothiophen-4-ylphenyl)-4-(6,7-dihydrodibenzothiophen-4-yl)-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]aniline
CID 131994040
5-(6-dibenzothiophen-1-yldibenzothiophen-1-yl)-12-phenyl-3,4,7b,11a-tetrahydroindolo[3,2-c]carbazole
CID 170278913
9-[6-(1,2-dihydrocarbazol-9-yl)dibenzothiophen-4-yl]carbazole
CID 134388922
16-cyclohexa-1,5-dien-1-yl-20-dibenzothiophen-4-yl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
CID 145347742
4-[5-dibenzothiophen-4-yl-3-(6,7-dihydrodibenzothiophen-4-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophene
CID 123736761
5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,4-dihydro-[1]benzothiolo[3,2-c]carbazole
CID 170135931
18-(2-phenyl-2H-pyrrol-4-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),22-decaene
CID 144757593

Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-4-yl-2-(1,2,7,8-tetrahydrocarbazol-9-yl)aniline?
The IUPAC name of 3-dibenzothiophen-4-yl-2-(1,2,7,8-tetrahydrocarbazol-9-yl)aniline (CID 126596666) is 3-dibenzothiophen-4-yl-2-(1,2,7,8-tetrahydrocarbazol-9-yl)aniline.
What is the SMILES notation for 3-dibenzothiophen-4-yl-2-(1,2,7,8-tetrahydrocarbazol-9-yl)aniline?
The canonical SMILES for 3-dibenzothiophen-4-yl-2-(1,2,7,8-tetrahydrocarbazol-9-yl)aniline is Nc1cccc(-c2cccc3c2sc2ccccc23)c1-n1c2c(c3c1CCC=C3)C=CCC2.
What is the InChIKey of 3-dibenzothiophen-4-yl-2-(1,2,7,8-tetrahydrocarbazol-9-yl)aniline?
The InChIKey is IHXNLELMRKBHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2S/c31-25-15-8-12-22(24-14-7-13-23-21-11-3-6-18-28(21)33-30(23)24)29(25)32-26-16-4-1-9-19(26)20-10-2-5-17-27(20)32/h1-3,6-15,18H,4-5,16-17,31H2.
What are the key properties of 3-dibenzothiophen-4-yl-2-(1,2,7,8-tetrahydrocarbazol-9-yl)aniline?
3-dibenzothiophen-4-yl-2-(1,2,7,8-tetrahydrocarbazol-9-yl)aniline has a molecular weight of 444.60 g/mol, XLogP of 8.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzothiophen-4-yl-2-(1,2,7,8-tetrahydrocarbazol-9-yl)aniline is sourced from PubChem (CID 126596666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).