3-(5a,9a-dihydrodibenzothiophen-4-yl)-9-(2-anthracen-9-ylphenyl)carbazole

C44H29NS — CID 123217032

IUPAC3-(5a,9a-dihydrodibenzothiophen-4-yl)-9-(2-anthracen-9-ylphenyl)carbazole
SMILESC1=CC2Sc3c(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4-c4c5ccccc5cc5ccccc45)cccc3C2C=C1
InChIInChI=1S/C44H29NS/c1-3-14-31-28(12-1)26-29-13-2-4-15-32(29)43(31)37-18-6-9-22-40(37)45-39-21-8-5-16-34(39)38-27-30(24-25-41(38)45)33-19-11-20-36-35-17-7-10-23-42(35)46-44(33)36/h1-27,35,42H
InChIKeyKETBSTRTLQLAEA-UHFFFAOYSA-N
MW603.79 g/mol
LogP12.11
Rot. Bonds3

About 3-(5a,9a-dihydrodibenzothiophen-4-yl)-9-(2-anthracen-9-ylphenyl)carbazole

3-(5a,9a-dihydrodibenzothiophen-4-yl)-9-(2-anthracen-9-ylphenyl)carbazole (PubChem CID 123217032) has the molecular formula C44H29NS and a molecular weight of 603.79 g/mol. Its IUPAC name is 3-(5a,9a-dihydrodibenzothiophen-4-yl)-9-(2-anthracen-9-ylphenyl)carbazole.

Molecular Properties

Compound Name3-(5a,9a-dihydrodibenzothiophen-4-yl)-9-(2-anthracen-9-ylphenyl)carbazole
PubChem CID123217032
Molecular FormulaC44H29NS
Molecular Weight603.79 g/mol
Exact Mass603.20
IUPAC Name3-(5a,9a-dihydrodibenzothiophen-4-yl)-9-(2-anthracen-9-ylphenyl)carbazole
SMILESC1=CC2Sc3c(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4-c4c5ccccc5cc5ccccc45)cccc3C2C=C1
InChIInChI=1S/C44H29NS/c1-3-14-31-28(12-1)26-29-13-2-4-15-32(29)43(31)37-18-6-9-22-40(37)45-39-21-8-5-16-34(39)38-27-30(24-25-41(38)45)33-19-11-20-36-35-17-7-10-23-42(35)46-44(33)36/h1-27,35,42H
InChIKeyKETBSTRTLQLAEA-UHFFFAOYSA-N
XLogP12.11
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.79
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-[3-[3-(5a,9a-dihydrodibenzothiophen-4-yl)-5-(3-phenylphenyl)phenyl]phenyl]carbazole
CID 67121569
3-[9-[2-(5a,9a-dihydrodibenzothiophen-4-yl)benzimidazol-1-yl]dibenzothiophen-2-yl]-9-phenylcarbazole
CID 145202852
9-(2-anthracen-9-ylphenyl)-3-dibenzofuran-4-ylcarbazole
CID 87156910
N-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-N-[4-(2-carbazol-9-ylphenyl)phenyl]-8,8a-dihydronaphthalen-1-amine
CID 155396585
12-[3-[2-(3-methyl-2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole
CID 163782751
2-(5a,9a-dihydrodibenzothiophen-4-yl)-9-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]carbazole
CID 146532112
7-(5a,9a-dihydrodibenzothiophen-4-yl)-9-propan-2-yl-3,4-dihydrocarbazole
CID 71007489
9-anthracen-1-yl-3-dibenzothiophen-4-ylcarbazole
CID 90180755
3-(2-carbazol-9-ylphenyl)-9-(2-methylphenyl)carbazole
CID 164986167
9-(5a,9a-dihydrodibenzothiophen-2-yl)-3-carbazol-9-ylcarbazole
CID 153201304
3-anthracen-9-yl-9-dibenzofuran-1-ylcarbazole
CID 118504741
3-(5a,9a-dihydrodibenzothiophen-2-yl)-9-propan-2-ylcarbazole
CID 164832563

Frequently Asked Questions

What is the IUPAC name of 3-(5a,9a-dihydrodibenzothiophen-4-yl)-9-(2-anthracen-9-ylphenyl)carbazole?
The IUPAC name of 3-(5a,9a-dihydrodibenzothiophen-4-yl)-9-(2-anthracen-9-ylphenyl)carbazole (CID 123217032) is 3-(5a,9a-dihydrodibenzothiophen-4-yl)-9-(2-anthracen-9-ylphenyl)carbazole.
What is the SMILES notation for 3-(5a,9a-dihydrodibenzothiophen-4-yl)-9-(2-anthracen-9-ylphenyl)carbazole?
The canonical SMILES for 3-(5a,9a-dihydrodibenzothiophen-4-yl)-9-(2-anthracen-9-ylphenyl)carbazole is C1=CC2Sc3c(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4-c4c5ccccc5cc5ccccc45)cccc3C2C=C1.
What is the InChIKey of 3-(5a,9a-dihydrodibenzothiophen-4-yl)-9-(2-anthracen-9-ylphenyl)carbazole?
The InChIKey is KETBSTRTLQLAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29NS/c1-3-14-31-28(12-1)26-29-13-2-4-15-32(29)43(31)37-18-6-9-22-40(37)45-39-21-8-5-16-34(39)38-27-30(24-25-41(38)45)33-19-11-20-36-35-17-7-10-23-42(35)46-44(33)36/h1-27,35,42H.
What are the key properties of 3-(5a,9a-dihydrodibenzothiophen-4-yl)-9-(2-anthracen-9-ylphenyl)carbazole?
3-(5a,9a-dihydrodibenzothiophen-4-yl)-9-(2-anthracen-9-ylphenyl)carbazole has a molecular weight of 603.79 g/mol, XLogP of 12.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5a,9a-dihydrodibenzothiophen-4-yl)-9-(2-anthracen-9-ylphenyl)carbazole is sourced from PubChem (CID 123217032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).