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

C85H49N5S2 — CID 170001442

IUPAC2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3c4sc5ccc(-c6ccccc6)cc5c4ccc32)c(-c2ccccc2)c(-n2c3ccccc3c3c4sc5ccc(-c6ccccc6)cc5c4ccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C85H49N5S2/c86-50-66-80(87-67-34-16-10-28-56(67)57-29-11-17-35-68(57)87)82(89-71-38-20-14-32-62(71)78-73(89)44-42-60-64-48-54(51-22-4-1-5-23-51)40-46-75(64)91-84(60)78)77(53-26-8-3-9-27-53)83(81(66)88-69-36-18-12-30-58(69)59-31-13-19-37-70(59)88)90-72-39-21-15-33-63(72)79-74(90)45-43-61-65-49-55(52-24-6-2-7-25-52)41-47-76(65)92-85(61)79/h1-49H
InChIKeyDLLUYIMRQFDJFS-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-c]carbazol-5-yl)benzonitrile

2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzonitrile (PubChem CID 170001442) 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-c]carbazol-5-yl)benzonitrile.

Molecular Properties

Compound Name2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzonitrile
PubChem CID170001442
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-c]carbazol-5-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3c4sc5ccc(-c6ccccc6)cc5c4ccc32)c(-c2ccccc2)c(-n2c3ccccc3c3c4sc5ccc(-c6ccccc6)cc5c4ccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C85H49N5S2/c86-50-66-80(87-67-34-16-10-28-56(67)57-29-11-17-35-68(57)87)82(89-71-38-20-14-32-62(71)78-73(89)44-42-60-64-48-54(51-22-4-1-5-23-51)40-46-75(64)91-84(60)78)77(53-26-8-3-9-27-53)83(81(66)88-69-36-18-12-30-58(69)59-31-13-19-37-70(59)88)90-72-39-21-15-33-63(72)79-74(90)45-43-61-65-49-55(52-24-6-2-7-25-52)41-47-76(65)92-85(61)79/h1-49H
InChIKeyDLLUYIMRQFDJFS-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

2,4,5-tris([1]benzothiolo[3,2-c]carbazol-5-yl)-6-phenylbenzene-1,3-dicarbonitrile
CID 167209100
4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile
CID 167165464
2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-a]carbazol-12-yl)benzonitrile
CID 170001445
2,3,5-tri(carbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-4-phenylbenzonitrile
CID 167015423
2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(3-phenyl-7H-fluoreno[4,3-b][1]benzothiol-7-yl)benzonitrile
CID 170003402
2-phenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-1,3-dicarbonitrile
CID 146563528
2,3,5-tri(carbazol-9-yl)-6-(2-fluoranthen-3-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 166567207
2,3,6-tri(carbazol-9-yl)-4-phenyl-5-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
CID 170670798
4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(2-phenylcarbazol-9-yl)benzonitrile
CID 139368530
2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167015442
2,3,5-tri(carbazol-9-yl)-6-(2-phenanthren-4-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 166566845
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

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-c]carbazol-5-yl)benzonitrile?
The IUPAC name of 2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzonitrile (CID 170001442) is 2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-c]carbazol-5-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-c]carbazol-5-yl)benzonitrile?
The canonical SMILES for 2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzonitrile is N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3c4sc5ccc(-c6ccccc6)cc5c4ccc32)c(-c2ccccc2)c(-n2c3ccccc3c3c4sc5ccc(-c6ccccc6)cc5c4ccc32)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzonitrile?
The InChIKey is DLLUYIMRQFDJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H49N5S2/c86-50-66-80(87-67-34-16-10-28-56(67)57-29-11-17-35-68(57)87)82(89-71-38-20-14-32-62(71)78-73(89)44-42-60-64-48-54(51-22-4-1-5-23-51)40-46-75(64)91-84(60)78)77(53-26-8-3-9-27-53)83(81(66)88-69-36-18-12-30-58(69)59-31-13-19-37-70(59)88)90-72-39-21-15-33-63(72)79-74(90)45-43-61-65-49-55(52-24-6-2-7-25-52)41-47-76(65)92-85(61)79/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-c]carbazol-5-yl)benzonitrile?
2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-c]carbazol-5-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-c]carbazol-5-yl)benzonitrile is sourced from PubChem (CID 170001442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).