2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile

C120H69N15S3 — CID 163650603

IUPAC2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
SMILESN#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2cc3c(cc21)sc1ccccc13.N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2ccc3c4ccccc4sc3c21.N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2ccc3sc4ccccc4c3c21
InChIInChI=1S/3C40H23N5S/c41-24-28-23-27(40-43-38(25-11-3-1-4-12-25)42-39(44-40)26-13-5-2-6-14-26)19-22-33(28)45-34-17-9-7-15-29(34)31-20-21-32-30-16-8-10-18-35(30)46-37(32)36(31)45;41-24-28-23-27(40-43-38(25-11-3-1-4-12-25)42-39(44-40)26-13-5-2-6-14-26)19-21-32(28)45-33-17-9-7-15-29(33)30-20-22-35-36(37(30)45)31-16-8-10-18-34(31)46-35;41-24-28-21-27(40-43-38(25-11-3-1-4-12-25)42-39(44-40)26-13-5-2-6-14-26)19-20-33(28)45-34-17-9-7-15-29(34)31-22-32-30-16-8-10-18-36(30)46-37(32)23-35(31)45/h3*1-23H
InChIKeyILYAXCDKNXRDRK-UHFFFAOYSA-N
MW1817.18 g/mol
LogP30.63
Rot. Bonds12

About 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile

2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (PubChem CID 163650603) has the molecular formula C120H69N15S3 and a molecular weight of 1817.18 g/mol. Its IUPAC name is 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.

Molecular Properties

Compound Name2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
PubChem CID163650603
Molecular FormulaC120H69N15S3
Molecular Weight1817.18 g/mol
Exact Mass1815.50
IUPAC Name2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
SMILESN#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2cc3c(cc21)sc1ccccc13.N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2ccc3c4ccccc4sc3c21.N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2ccc3sc4ccccc4c3c21
InChIInChI=1S/3C40H23N5S/c41-24-28-23-27(40-43-38(25-11-3-1-4-12-25)42-39(44-40)26-13-5-2-6-14-26)19-22-33(28)45-34-17-9-7-15-29(34)31-20-21-32-30-16-8-10-18-35(30)46-37(32)36(31)45;41-24-28-23-27(40-43-38(25-11-3-1-4-12-25)42-39(44-40)26-13-5-2-6-14-26)19-21-32(28)45-33-17-9-7-15-29(33)30-20-22-35-36(37(30)45)31-16-8-10-18-34(31)46-35;41-24-28-21-27(40-43-38(25-11-3-1-4-12-25)42-39(44-40)26-13-5-2-6-14-26)19-20-33(28)45-34-17-9-7-15-29(34)31-22-32-30-16-8-10-18-36(30)46-37(32)23-35(31)45/h3*1-23H
InChIKeyILYAXCDKNXRDRK-UHFFFAOYSA-N
XLogP30.63
TPSA202.17 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001817.18
LogP ≤ 530.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
The IUPAC name of 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (CID 163650603) is 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.
What is the SMILES notation for 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
The canonical SMILES for 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2cc3c(cc21)sc1ccccc13.N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2ccc3c4ccccc4sc3c21.N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2ccc3sc4ccccc4c3c21.
What is the InChIKey of 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
The InChIKey is ILYAXCDKNXRDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C40H23N5S/c41-24-28-23-27(40-43-38(25-11-3-1-4-12-25)42-39(44-40)26-13-5-2-6-14-26)19-22-33(28)45-34-17-9-7-15-29(34)31-20-21-32-30-16-8-10-18-35(30)46-37(32)36(31)45;41-24-28-23-27(40-43-38(25-11-3-1-4-12-25)42-39(44-40)26-13-5-2-6-14-26)19-21-32(28)45-33-17-9-7-15-29(33)30-20-22-35-36(37(30)45)31-16-8-10-18-34(31)46-35;41-24-28-21-27(40-43-38(25-11-3-1-4-12-25)42-39(44-40)26-13-5-2-6-14-26)19-20-33(28)45-34-17-9-7-15-29(34)31-22-32-30-16-8-10-18-36(30)46-37(32)23-35(31)45/h3*1-23H.
What are the key properties of 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile has a molecular weight of 1817.18 g/mol, XLogP of 30.63, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is sourced from PubChem (CID 163650603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).