4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile

C86H72N6S2 — CID 139496085

IUPAC4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile
SMILESCC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c(-c4ccc(-c5ccc(C#N)cc5)cc4-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c3)n2)cc(C(C)(C)C)c1
InChIInChI=1S/C86H72N6S2/c1-83(2,3)56-41-54(42-57(47-56)84(4,5)6)81-88-80(89-82(90-81)55-43-58(85(7,8)9)48-59(44-55)86(10,11)12)53-34-38-70(91-68-25-17-13-23-65(68)76-71(91)39-36-63-61-21-15-19-27-74(61)93-78(63)76)67(45-53)60-35-33-52(51-31-29-50(49-87)30-32-51)46-73(60)92-69-26-18-14-24-66(69)77-72(92)40-37-64-62-22-16-20-28-75(62)94-79(64)77/h13-48H,1-12H3
InChIKeyYKMMWFQJQHUAQI-UHFFFAOYSA-N
MW1253.70 g/mol
LogP24.20
Rot. Bonds7

About 4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile

4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile (PubChem CID 139496085) has the molecular formula C86H72N6S2 and a molecular weight of 1253.70 g/mol. Its IUPAC name is 4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile
PubChem CID139496085
Molecular FormulaC86H72N6S2
Molecular Weight1253.70 g/mol
Exact Mass1252.53
IUPAC Name4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile
SMILESCC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c(-c4ccc(-c5ccc(C#N)cc5)cc4-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c3)n2)cc(C(C)(C)C)c1
InChIInChI=1S/C86H72N6S2/c1-83(2,3)56-41-54(42-57(47-56)84(4,5)6)81-88-80(89-82(90-81)55-43-58(85(7,8)9)48-59(44-55)86(10,11)12)53-34-38-70(91-68-25-17-13-23-65(68)76-71(91)39-36-63-61-21-15-19-27-74(61)93-78(63)76)67(45-53)60-35-33-52(51-31-29-50(49-87)30-32-51)46-73(60)92-69-26-18-14-24-66(69)77-72(92)40-37-64-62-22-16-20-28-75(62)94-79(64)77/h13-48H,1-12H3
InChIKeyYKMMWFQJQHUAQI-UHFFFAOYSA-N
XLogP24.20
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001253.70
LogP ≤ 524.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile with MolForge

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Related Compounds

4-[4-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]-3-carbazol-9-ylphenyl]benzonitrile
CID 139495590
4-[3-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile
CID 139496096
4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(3-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 170664858
2-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139495517
2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(2-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 170664694
2-([1]benzothiolo[2,3-b]carbazol-7-yl)-6-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 169059812
4-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 172500155
5-[4-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-2,6-bis(2-carbazol-9-ylphenyl)phenyl]-[1]benzofuro[3,2-c]carbazole;5-[4-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-2,6-bis(2-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 162231255
4-[4-[5-cyano-2-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-6-(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-3-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 170279039
3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 146429626
9-[3-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]-4-pyridinyl]carbazole-3,6-dicarbonitrile
CID 156679407
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)benzonitrile
CID 155003380

Frequently Asked Questions

What is the IUPAC name of 4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile?
The IUPAC name of 4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile (CID 139496085) is 4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile is CC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c(-c4ccc(-c5ccc(C#N)cc5)cc4-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c3)n2)cc(C(C)(C)C)c1.
What is the InChIKey of 4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile?
The InChIKey is YKMMWFQJQHUAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H72N6S2/c1-83(2,3)56-41-54(42-57(47-56)84(4,5)6)81-88-80(89-82(90-81)55-43-58(85(7,8)9)48-59(44-55)86(10,11)12)53-34-38-70(91-68-25-17-13-23-65(68)76-71(91)39-36-63-61-21-15-19-27-74(61)93-78(63)76)67(45-53)60-35-33-52(51-31-29-50(49-87)30-32-51)46-73(60)92-69-26-18-14-24-66(69)77-72(92)40-37-64-62-22-16-20-28-75(62)94-79(64)77/h13-48H,1-12H3.
What are the key properties of 4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile?
4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile has a molecular weight of 1253.70 g/mol, XLogP of 24.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile is sourced from PubChem (CID 139496085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).