2-[8-(3-carbazol-9-ylphenyl)-5a,9a-dihydrodibenzofuran-1-yl]-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one

C39H24N4O2S — CID 165167436

IUPAC2-[8-(3-carbazol-9-ylphenyl)-5a,9a-dihydrodibenzofuran-1-yl]-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1nc(-c2cccc3c2C2C=C(c4cccc(-n5c6ccccc6c6ccccc65)c4)C=CC2O3)nc2sc3ccccc3n12
InChIInChI=1S/C39H24N4O2S/c44-38-40-37(41-39-43(38)32-16-5-6-18-35(32)46-39)28-13-8-17-34-36(28)29-22-24(19-20-33(29)45-34)23-9-7-10-25(21-23)42-30-14-3-1-11-26(30)27-12-2-4-15-31(27)42/h1-22,29,33H
InChIKeyIXRJYTMQQYHUKZ-UHFFFAOYSA-N
MW612.71 g/mol
LogP8.57
Rot. Bonds3

About 2-[8-(3-carbazol-9-ylphenyl)-5a,9a-dihydrodibenzofuran-1-yl]-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one

2-[8-(3-carbazol-9-ylphenyl)-5a,9a-dihydrodibenzofuran-1-yl]-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one (PubChem CID 165167436) has the molecular formula C39H24N4O2S and a molecular weight of 612.71 g/mol. Its IUPAC name is 2-[8-(3-carbazol-9-ylphenyl)-5a,9a-dihydrodibenzofuran-1-yl]-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-[8-(3-carbazol-9-ylphenyl)-5a,9a-dihydrodibenzofuran-1-yl]-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
PubChem CID165167436
Molecular FormulaC39H24N4O2S
Molecular Weight612.71 g/mol
Exact Mass612.16
IUPAC Name2-[8-(3-carbazol-9-ylphenyl)-5a,9a-dihydrodibenzofuran-1-yl]-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1nc(-c2cccc3c2C2C=C(c4cccc(-n5c6ccccc6c6ccccc65)c4)C=CC2O3)nc2sc3ccccc3n12
InChIInChI=1S/C39H24N4O2S/c44-38-40-37(41-39-43(38)32-16-5-6-18-35(32)46-39)28-13-8-17-34-36(28)29-22-24(19-20-33(29)45-34)23-9-7-10-25(21-23)42-30-14-3-1-11-26(30)27-12-2-4-15-31(27)42/h1-22,29,33H
InChIKeyIXRJYTMQQYHUKZ-UHFFFAOYSA-N
XLogP8.57
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.71
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[8-(3-carbazol-9-ylphenyl)-5a,9a-dihydrodibenzofuran-1-yl]-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one with MolForge

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Related Compounds

9-[3-[3-[4-(5a,9a-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-naphthalen-1-ylcarbazole
CID 135143609
2,4-diphenyl-6-[4-(9-triphenylen-2-yl-4a,9b-dihydrodibenzofuran-2-yl)phenyl]-1,3,5-triazine
CID 135233593
9-[9-(4a,9b-dihydrodibenzofuran-3-yl)dibenzothiophen-3-yl]carbazole
CID 170286309
5-[3-(4-phenylphenyl)phenyl]-8-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole;5-(3-phenylphenyl)-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole
CID 163676525
16-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-9-thia-2,11,16-triazahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(13),3,5,7,10,14,17,19,21,23-decaen-12-one
CID 171448154
2-[3-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]phenyl]-4a,9a-dihydroxanthen-9-one
CID 70937822
3-(5,9-diphenyl-4a,9a-dihydrocarbazol-3-yl)-9-phenylcarbazole
CID 174244045
2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232330
6-[3-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-c]pyridine
CID 59413694
8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole
CID 163718922
5-[3-methyl-4-(6-methyl-4-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)phenyl]pyrido[4,3-b]indole
CID 144748457
8-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-[4-(3-phenylphenyl)phenyl]-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole;8-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole
CID 163534280

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3-carbazol-9-ylphenyl)-5a,9a-dihydrodibenzofuran-1-yl]-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-[8-(3-carbazol-9-ylphenyl)-5a,9a-dihydrodibenzofuran-1-yl]-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one (CID 165167436) is 2-[8-(3-carbazol-9-ylphenyl)-5a,9a-dihydrodibenzofuran-1-yl]-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-[8-(3-carbazol-9-ylphenyl)-5a,9a-dihydrodibenzofuran-1-yl]-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-[8-(3-carbazol-9-ylphenyl)-5a,9a-dihydrodibenzofuran-1-yl]-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one is O=c1nc(-c2cccc3c2C2C=C(c4cccc(-n5c6ccccc6c6ccccc65)c4)C=CC2O3)nc2sc3ccccc3n12.
What is the InChIKey of 2-[8-(3-carbazol-9-ylphenyl)-5a,9a-dihydrodibenzofuran-1-yl]-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is IXRJYTMQQYHUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N4O2S/c44-38-40-37(41-39-43(38)32-16-5-6-18-35(32)46-39)28-13-8-17-34-36(28)29-22-24(19-20-33(29)45-34)23-9-7-10-25(21-23)42-30-14-3-1-11-26(30)27-12-2-4-15-31(27)42/h1-22,29,33H.
What are the key properties of 2-[8-(3-carbazol-9-ylphenyl)-5a,9a-dihydrodibenzofuran-1-yl]-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
2-[8-(3-carbazol-9-ylphenyl)-5a,9a-dihydrodibenzofuran-1-yl]-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 612.71 g/mol, XLogP of 8.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3-carbazol-9-ylphenyl)-5a,9a-dihydrodibenzofuran-1-yl]-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 165167436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).