2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-a]carbazol-12-yl)benzonitrile

C85H49N5S2 — CID 170001445

IUPAC2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-a]carbazol-12-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(-c4ccccc4)cc3c3ccc4sc5ccccc5c4c32)c(-c2ccccc2)c(-n2c3ccc(-c4ccccc4)cc3c3ccc4sc5ccccc5c4c32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C85H49N5S2/c86-50-66-82(87-67-34-16-10-28-56(67)57-29-11-17-35-68(57)87)84(89-71-44-40-54(51-22-4-1-5-23-51)48-64(71)60-42-46-75-78(80(60)89)62-32-14-20-38-73(62)91-75)77(53-26-8-3-9-27-53)85(83(66)88-69-36-18-12-30-58(69)59-31-13-19-37-70(59)88)90-72-45-41-55(52-24-6-2-7-25-52)49-65(72)61-43-47-76-79(81(61)90)63-33-15-21-39-74(63)92-76/h1-49H
InChIKeyFHPLIPYGTLRBCZ-UHFFFAOYSA-N
MW1204.50 g/mol
LogP23.68
Rot. Bonds7

About 2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-a]carbazol-12-yl)benzonitrile

2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-a]carbazol-12-yl)benzonitrile (PubChem CID 170001445) has the molecular formula C85H49N5S2 and a molecular weight of 1204.50 g/mol. Its IUPAC name is 2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-a]carbazol-12-yl)benzonitrile.

Molecular Properties

Compound Name2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-a]carbazol-12-yl)benzonitrile
PubChem CID170001445
Molecular FormulaC85H49N5S2
Molecular Weight1204.50 g/mol
Exact Mass1203.34
IUPAC Name2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-a]carbazol-12-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(-c4ccccc4)cc3c3ccc4sc5ccccc5c4c32)c(-c2ccccc2)c(-n2c3ccc(-c4ccccc4)cc3c3ccc4sc5ccccc5c4c32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C85H49N5S2/c86-50-66-82(87-67-34-16-10-28-56(67)57-29-11-17-35-68(57)87)84(89-71-44-40-54(51-22-4-1-5-23-51)48-64(71)60-42-46-75-78(80(60)89)62-32-14-20-38-73(62)91-75)77(53-26-8-3-9-27-53)85(83(66)88-69-36-18-12-30-58(69)59-31-13-19-37-70(59)88)90-72-45-41-55(52-24-6-2-7-25-52)49-65(72)61-43-47-76-79(81(61)90)63-33-15-21-39-74(63)92-76/h1-49H
InChIKeyFHPLIPYGTLRBCZ-UHFFFAOYSA-N
XLogP23.68
TPSA43.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001204.50
LogP ≤ 523.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-2,5-bis(3-phenylphenyl)benzene-1,3-dicarbonitrile;4,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-2,5-dinaphthalen-2-ylbenzene-1,3-dicarbonitrile;4,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile;4,6-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile
CID 164970376
2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzonitrile
CID 170001442
4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(2-phenylcarbazol-9-yl)benzonitrile
CID 139368530
2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-dibenzofuran-2-ylbenzene-1,3-dicarbonitrile
CID 146562148
2,3,5-tri(carbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-4-phenylbenzonitrile
CID 167015423
2-phenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-1,3-dicarbonitrile
CID 146563528
2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile
CID 158184322
2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-diphenyl-5-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzene-1,4-dicarbonitrile
CID 166057067
2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167015442
2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 146631082
5-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-3-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129290884
2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,5,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile
CID 156680165

Frequently Asked Questions

What is the IUPAC name of 2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-a]carbazol-12-yl)benzonitrile?
The IUPAC name of 2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-a]carbazol-12-yl)benzonitrile (CID 170001445) is 2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-a]carbazol-12-yl)benzonitrile.
What is the SMILES notation for 2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-a]carbazol-12-yl)benzonitrile?
The canonical SMILES for 2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-a]carbazol-12-yl)benzonitrile is N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(-c4ccccc4)cc3c3ccc4sc5ccccc5c4c32)c(-c2ccccc2)c(-n2c3ccc(-c4ccccc4)cc3c3ccc4sc5ccccc5c4c32)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-a]carbazol-12-yl)benzonitrile?
The InChIKey is FHPLIPYGTLRBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H49N5S2/c86-50-66-82(87-67-34-16-10-28-56(67)57-29-11-17-35-68(57)87)84(89-71-44-40-54(51-22-4-1-5-23-51)48-64(71)60-42-46-75-78(80(60)89)62-32-14-20-38-73(62)91-75)77(53-26-8-3-9-27-53)85(83(66)88-69-36-18-12-30-58(69)59-31-13-19-37-70(59)88)90-72-45-41-55(52-24-6-2-7-25-52)49-65(72)61-43-47-76-79(81(61)90)63-33-15-21-39-74(63)92-76/h1-49H.
What are the key properties of 2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-a]carbazol-12-yl)benzonitrile?
2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-a]carbazol-12-yl)benzonitrile has a molecular weight of 1204.50 g/mol, XLogP of 23.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-a]carbazol-12-yl)benzonitrile is sourced from PubChem (CID 170001445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).