2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(3-phenyl-7H-fluoreno[4,3-b][1]benzothiol-7-yl)benzonitrile

C87H51N3S2 — CID 170003402

IUPAC2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(3-phenyl-7H-fluoreno[4,3-b][1]benzothiol-7-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(C2c3ccccc3-c3c2ccc2c3sc3ccc(-c4ccccc4)cc32)c(-c2ccccc2)c(C2c3ccccc3-c3c2ccc2c3sc3ccc(-c4ccccc4)cc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C87H51N3S2/c88-50-70-84(89-71-36-18-14-28-56(71)57-29-15-19-37-72(57)89)82(78-60-32-10-12-34-62(60)80-66(78)44-42-64-68-48-54(51-22-4-1-5-23-51)40-46-75(68)91-86(64)80)77(53-26-8-3-9-27-53)83(85(70)90-73-38-20-16-30-58(73)59-31-17-21-39-74(59)90)79-61-33-11-13-35-63(61)81-67(79)45-43-65-69-49-55(52-24-6-2-7-25-52)41-47-76(69)92-87(65)81/h1-49,78-79H
InChIKeyDQUCONZEVPLWRE-UHFFFAOYSA-N
MW1202.52 g/mol
LogP23.81
Rot. Bonds7

About 2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(3-phenyl-7H-fluoreno[4,3-b][1]benzothiol-7-yl)benzonitrile

2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(3-phenyl-7H-fluoreno[4,3-b][1]benzothiol-7-yl)benzonitrile (PubChem CID 170003402) has the molecular formula C87H51N3S2 and a molecular weight of 1202.52 g/mol. Its IUPAC name is 2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(3-phenyl-7H-fluoreno[4,3-b][1]benzothiol-7-yl)benzonitrile.

Molecular Properties

Compound Name2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(3-phenyl-7H-fluoreno[4,3-b][1]benzothiol-7-yl)benzonitrile
PubChem CID170003402
Molecular FormulaC87H51N3S2
Molecular Weight1202.52 g/mol
Exact Mass1201.35
IUPAC Name2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(3-phenyl-7H-fluoreno[4,3-b][1]benzothiol-7-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(C2c3ccccc3-c3c2ccc2c3sc3ccc(-c4ccccc4)cc32)c(-c2ccccc2)c(C2c3ccccc3-c3c2ccc2c3sc3ccc(-c4ccccc4)cc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C87H51N3S2/c88-50-70-84(89-71-36-18-14-28-56(71)57-29-15-19-37-72(57)89)82(78-60-32-10-12-34-62(60)80-66(78)44-42-64-68-48-54(51-22-4-1-5-23-51)40-46-75(68)91-86(64)80)77(53-26-8-3-9-27-53)83(85(70)90-73-38-20-16-30-58(73)59-31-17-21-39-74(59)90)79-61-33-11-13-35-63(61)81-67(79)45-43-65-69-49-55(52-24-6-2-7-25-52)41-47-76(69)92-87(65)81/h1-49,78-79H
InChIKeyDQUCONZEVPLWRE-UHFFFAOYSA-N
XLogP23.81
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001202.52
LogP ≤ 523.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-carbazol-9-yl-5-(8-phenyldibenzothiophen-4-yl)benzonitrile
CID 126761716
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-phenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-1,3-dicarbonitrile
CID 146563528
3-isocyano-2,5-diphenyl-4-(3-phenylcarbazol-9-yl)-6-(10-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile
CID 172519441
4-carbazol-9-yl-2,6-bis(3,6-diphenyl-9H-fluoren-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile
CID 158953313
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-diphenylbenzene-1,4-dicarbonitrile
CID 164819587
3-isocyano-2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-6-(8-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile
CID 172519184
2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 146631082
2,3,5-tri(carbazol-9-yl)-6-(3-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 166567186

Frequently Asked Questions

What is the IUPAC name of 2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(3-phenyl-7H-fluoreno[4,3-b][1]benzothiol-7-yl)benzonitrile?
The IUPAC name of 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) is 2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(3-phenyl-7H-fluoreno[4,3-b][1]benzothiol-7-yl)benzonitrile.
What is the SMILES notation for 2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(3-phenyl-7H-fluoreno[4,3-b][1]benzothiol-7-yl)benzonitrile?
The canonical SMILES for 2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(3-phenyl-7H-fluoreno[4,3-b][1]benzothiol-7-yl)benzonitrile is N#Cc1c(-n2c3ccccc3c3ccccc32)c(C2c3ccccc3-c3c2ccc2c3sc3ccc(-c4ccccc4)cc32)c(-c2ccccc2)c(C2c3ccccc3-c3c2ccc2c3sc3ccc(-c4ccccc4)cc32)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(3-phenyl-7H-fluoreno[4,3-b][1]benzothiol-7-yl)benzonitrile?
The InChIKey is DQUCONZEVPLWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H51N3S2/c88-50-70-84(89-71-36-18-14-28-56(71)57-29-15-19-37-72(57)89)82(78-60-32-10-12-34-62(60)80-66(78)44-42-64-68-48-54(51-22-4-1-5-23-51)40-46-75(68)91-86(64)80)77(53-26-8-3-9-27-53)83(85(70)90-73-38-20-16-30-58(73)59-31-17-21-39-74(59)90)79-61-33-11-13-35-63(61)81-67(79)45-43-65-69-49-55(52-24-6-2-7-25-52)41-47-76(69)92-87(65)81/h1-49,78-79H.
What are the key properties of 2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(3-phenyl-7H-fluoreno[4,3-b][1]benzothiol-7-yl)benzonitrile?
2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(3-phenyl-7H-fluoreno[4,3-b][1]benzothiol-7-yl)benzonitrile has a molecular weight of 1202.52 g/mol, XLogP of 23.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(3-phenyl-7H-fluoreno[4,3-b][1]benzothiol-7-yl)benzonitrile is sourced from PubChem (CID 170003402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).