5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-spiro[indeno[1,2-c]carbazole-12,9'-thioxanthene]-5-ylbenzonitrile

C53H31N5S — CID 154589682

IUPAC5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-spiro[indeno[1,2-c]carbazole-12,9'-thioxanthene]-5-ylbenzonitrile
SMILESN#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2c3c(ccc21)-c1ccccc1C31c2ccccc2Sc2ccccc21
InChIInChI=1S/C53H31N5S/c54-32-36-31-35(52-56-50(33-15-3-1-4-16-33)55-51(57-52)34-17-5-2-6-18-34)27-29-43(36)58-44-24-12-8-20-39(44)48-45(58)30-28-38-37-19-7-9-21-40(37)53(49(38)48)41-22-10-13-25-46(41)59-47-26-14-11-23-42(47)53/h1-31H
InChIKeyKOWOSAPJHFXBET-UHFFFAOYSA-N
MW769.93 g/mol
LogP12.67
Rot. Bonds4

About 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-spiro[indeno[1,2-c]carbazole-12,9'-thioxanthene]-5-ylbenzonitrile

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-spiro[indeno[1,2-c]carbazole-12,9'-thioxanthene]-5-ylbenzonitrile (PubChem CID 154589682) has the molecular formula C53H31N5S and a molecular weight of 769.93 g/mol. Its IUPAC name is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-spiro[indeno[1,2-c]carbazole-12,9'-thioxanthene]-5-ylbenzonitrile.

Molecular Properties

Compound Name5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-spiro[indeno[1,2-c]carbazole-12,9'-thioxanthene]-5-ylbenzonitrile
PubChem CID154589682
Molecular FormulaC53H31N5S
Molecular Weight769.93 g/mol
Exact Mass769.23
IUPAC Name5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-spiro[indeno[1,2-c]carbazole-12,9'-thioxanthene]-5-ylbenzonitrile
SMILESN#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2c3c(ccc21)-c1ccccc1C31c2ccccc2Sc2ccccc21
InChIInChI=1S/C53H31N5S/c54-32-36-31-35(52-56-50(33-15-3-1-4-16-33)55-51(57-52)34-17-5-2-6-18-34)27-29-43(36)58-44-24-12-8-20-39(44)48-45(58)30-28-38-37-19-7-9-21-40(37)53(49(38)48)41-22-10-13-25-46(41)59-47-26-14-11-23-42(47)53/h1-31H
InChIKeyKOWOSAPJHFXBET-UHFFFAOYSA-N
XLogP12.67
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.93
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139495884
2-[3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-4-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 153432313
5-[2-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole
CID 155636706
5'-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]spiro[fluorene-9,12'-indeno[1,2-c]carbazole]
CID 155159696
3-[4-[5-(2-cyanophenyl)-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile
CID 174169518
4-[4-[4-(2-cyanophenyl)-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile
CID 170664779
9-[4-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 166737994
5-[3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]-12,12-dimethylindeno[1,2-c]carbazole
CID 156679291
2-[3-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 167287105
5'-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,12'-indeno[1,2-c]carbazole]
CID 130327293
2,5-bis(12,12-diphenylindeno[1,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 166572256
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 139307428

Frequently Asked Questions

What is the IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-spiro[indeno[1,2-c]carbazole-12,9'-thioxanthene]-5-ylbenzonitrile?
The IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-spiro[indeno[1,2-c]carbazole-12,9'-thioxanthene]-5-ylbenzonitrile (CID 154589682) is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-spiro[indeno[1,2-c]carbazole-12,9'-thioxanthene]-5-ylbenzonitrile.
What is the SMILES notation for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-spiro[indeno[1,2-c]carbazole-12,9'-thioxanthene]-5-ylbenzonitrile?
The canonical SMILES for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-spiro[indeno[1,2-c]carbazole-12,9'-thioxanthene]-5-ylbenzonitrile is N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2c3c(ccc21)-c1ccccc1C31c2ccccc2Sc2ccccc21.
What is the InChIKey of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-spiro[indeno[1,2-c]carbazole-12,9'-thioxanthene]-5-ylbenzonitrile?
The InChIKey is KOWOSAPJHFXBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N5S/c54-32-36-31-35(52-56-50(33-15-3-1-4-16-33)55-51(57-52)34-17-5-2-6-18-34)27-29-43(36)58-44-24-12-8-20-39(44)48-45(58)30-28-38-37-19-7-9-21-40(37)53(49(38)48)41-22-10-13-25-46(41)59-47-26-14-11-23-42(47)53/h1-31H.
What are the key properties of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-spiro[indeno[1,2-c]carbazole-12,9'-thioxanthene]-5-ylbenzonitrile?
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-spiro[indeno[1,2-c]carbazole-12,9'-thioxanthene]-5-ylbenzonitrile has a molecular weight of 769.93 g/mol, XLogP of 12.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-spiro[indeno[1,2-c]carbazole-12,9'-thioxanthene]-5-ylbenzonitrile is sourced from PubChem (CID 154589682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).