13-(3-dibenzothiophen-2-ylcarbazol-9-yl)-1,5,6-triazatricyclo[8.3.0.02,6]trideca-2,4,10,12-tetraene

C34H24N4S — CID 118873731

IUPAC13-(3-dibenzothiophen-2-ylcarbazol-9-yl)-1,5,6-triazatricyclo[8.3.0.02,6]trideca-2,4,10,12-tetraene
SMILESc1ccc2c(c1)sc1ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4n3-c3ccnn3CCC4)cc12
InChIInChI=1S/C34H24N4S/c1-3-9-29-25(7-1)27-20-22(23-12-15-32-28(21-23)26-8-2-4-10-31(26)39-32)11-14-30(27)38(29)34-16-13-24-6-5-19-36-33(37(24)34)17-18-35-36/h1-4,7-18,20-21H,5-6,19H2
InChIKeyIFYJAWLVZXNZQB-UHFFFAOYSA-N
MW520.66 g/mol
LogP8.75
Rot. Bonds2

About 13-(3-dibenzothiophen-2-ylcarbazol-9-yl)-1,5,6-triazatricyclo[8.3.0.02,6]trideca-2,4,10,12-tetraene

13-(3-dibenzothiophen-2-ylcarbazol-9-yl)-1,5,6-triazatricyclo[8.3.0.02,6]trideca-2,4,10,12-tetraene (PubChem CID 118873731) has the molecular formula C34H24N4S and a molecular weight of 520.66 g/mol. Its IUPAC name is 13-(3-dibenzothiophen-2-ylcarbazol-9-yl)-1,5,6-triazatricyclo[8.3.0.02,6]trideca-2,4,10,12-tetraene.

Molecular Properties

Compound Name13-(3-dibenzothiophen-2-ylcarbazol-9-yl)-1,5,6-triazatricyclo[8.3.0.02,6]trideca-2,4,10,12-tetraene
PubChem CID118873731
Molecular FormulaC34H24N4S
Molecular Weight520.66 g/mol
Exact Mass520.17
IUPAC Name13-(3-dibenzothiophen-2-ylcarbazol-9-yl)-1,5,6-triazatricyclo[8.3.0.02,6]trideca-2,4,10,12-tetraene
SMILESc1ccc2c(c1)sc1ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4n3-c3ccnn3CCC4)cc12
InChIInChI=1S/C34H24N4S/c1-3-9-29-25(7-1)27-20-22(23-12-15-32-28(21-23)26-8-2-4-10-31(26)39-32)11-14-30(27)38(29)34-16-13-24-6-5-19-36-33(37(24)34)17-18-35-36/h1-4,7-18,20-21H,5-6,19H2
InChIKeyIFYJAWLVZXNZQB-UHFFFAOYSA-N
XLogP8.75
TPSA27.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.66
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 13-(3-dibenzothiophen-2-ylcarbazol-9-yl)-1,5,6-triazatricyclo[8.3.0.02,6]trideca-2,4,10,12-tetraene?
The IUPAC name of 13-(3-dibenzothiophen-2-ylcarbazol-9-yl)-1,5,6-triazatricyclo[8.3.0.02,6]trideca-2,4,10,12-tetraene (CID 118873731) is 13-(3-dibenzothiophen-2-ylcarbazol-9-yl)-1,5,6-triazatricyclo[8.3.0.02,6]trideca-2,4,10,12-tetraene.
What is the SMILES notation for 13-(3-dibenzothiophen-2-ylcarbazol-9-yl)-1,5,6-triazatricyclo[8.3.0.02,6]trideca-2,4,10,12-tetraene?
The canonical SMILES for 13-(3-dibenzothiophen-2-ylcarbazol-9-yl)-1,5,6-triazatricyclo[8.3.0.02,6]trideca-2,4,10,12-tetraene is c1ccc2c(c1)sc1ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4n3-c3ccnn3CCC4)cc12.
What is the InChIKey of 13-(3-dibenzothiophen-2-ylcarbazol-9-yl)-1,5,6-triazatricyclo[8.3.0.02,6]trideca-2,4,10,12-tetraene?
The InChIKey is IFYJAWLVZXNZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N4S/c1-3-9-29-25(7-1)27-20-22(23-12-15-32-28(21-23)26-8-2-4-10-31(26)39-32)11-14-30(27)38(29)34-16-13-24-6-5-19-36-33(37(24)34)17-18-35-36/h1-4,7-18,20-21H,5-6,19H2.
What are the key properties of 13-(3-dibenzothiophen-2-ylcarbazol-9-yl)-1,5,6-triazatricyclo[8.3.0.02,6]trideca-2,4,10,12-tetraene?
13-(3-dibenzothiophen-2-ylcarbazol-9-yl)-1,5,6-triazatricyclo[8.3.0.02,6]trideca-2,4,10,12-tetraene has a molecular weight of 520.66 g/mol, XLogP of 8.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3-dibenzothiophen-2-ylcarbazol-9-yl)-1,5,6-triazatricyclo[8.3.0.02,6]trideca-2,4,10,12-tetraene is sourced from PubChem (CID 118873731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).