4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(2-phenylcarbazol-9-yl)benzonitrile

C91H55N5S — CID 139368530

IUPAC4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(2-phenylcarbazol-9-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccc(-c4ccccc4)cc32)c(-n2c3ccccc3c3ccc(-c4ccccc4)cc32)c(-c2cccc3sc4ccccc4c23)c(-n2c3ccccc3c3ccc(-c4ccccc4)cc32)c1-n1c2ccccc2c2ccc(-c3ccccc3)cc21
InChIInChI=1S/C91H55N5S/c92-56-75-88(93-76-38-18-13-32-65(76)69-48-44-61(52-80(69)93)57-24-5-1-6-25-57)90(95-78-40-20-15-34-67(78)71-50-46-63(54-82(71)95)59-28-9-3-10-29-59)87(74-37-23-43-85-86(74)73-36-17-22-42-84(73)97-85)91(96-79-41-21-16-35-68(79)72-51-47-64(55-83(72)96)60-30-11-4-12-31-60)89(75)94-77-39-19-14-33-66(77)70-49-45-62(53-81(70)94)58-26-7-2-8-27-58/h1-55H
InChIKeyDXAIHJSTUWWCRF-UHFFFAOYSA-N
MW1250.54 g/mol
LogP24.65
Rot. Bonds9

About 4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(2-phenylcarbazol-9-yl)benzonitrile

4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(2-phenylcarbazol-9-yl)benzonitrile (PubChem CID 139368530) has the molecular formula C91H55N5S and a molecular weight of 1250.54 g/mol. Its IUPAC name is 4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(2-phenylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(2-phenylcarbazol-9-yl)benzonitrile
PubChem CID139368530
Molecular FormulaC91H55N5S
Molecular Weight1250.54 g/mol
Exact Mass1249.42
IUPAC Name4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(2-phenylcarbazol-9-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccc(-c4ccccc4)cc32)c(-n2c3ccccc3c3ccc(-c4ccccc4)cc32)c(-c2cccc3sc4ccccc4c23)c(-n2c3ccccc3c3ccc(-c4ccccc4)cc32)c1-n1c2ccccc2c2ccc(-c3ccccc3)cc21
InChIInChI=1S/C91H55N5S/c92-56-75-88(93-76-38-18-13-32-65(76)69-48-44-61(52-80(69)93)57-24-5-1-6-25-57)90(95-78-40-20-15-34-67(78)71-50-46-63(54-82(71)95)59-28-9-3-10-29-59)87(74-37-23-43-85-86(74)73-36-17-22-42-84(73)97-85)91(96-79-41-21-16-35-68(79)72-51-47-64(55-83(72)96)60-30-11-4-12-31-60)89(75)94-77-39-19-14-33-66(77)70-49-45-62(53-81(70)94)58-26-7-2-8-27-58/h1-55H
InChIKeyDXAIHJSTUWWCRF-UHFFFAOYSA-N
XLogP24.65
TPSA43.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001250.54
LogP ≤ 524.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 139383067
2,6-di(dibenzothiophen-1-yl)-3,4,5-tris[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 137369199
4-(2-carbazol-9-ylphenyl)-2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)benzonitrile
CID 139507138
2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzonitrile
CID 170001442
4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-1-yl)benzene-1,3-dicarbonitrile
CID 164819827
9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]carbazole;9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-2,7-diphenylcarbazole;bis(9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-3,6-diphenylcarbazole)
CID 167639510
2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 146631082
2-phenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-1,3-dicarbonitrile
CID 146563528
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
9-[4-carbazol-9-yl-6-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-1,3,5-triazin-2-yl]-2-phenylcarbazole
CID 163467977

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(2-phenylcarbazol-9-yl)benzonitrile?
The IUPAC name of 4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(2-phenylcarbazol-9-yl)benzonitrile (CID 139368530) is 4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(2-phenylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(2-phenylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(2-phenylcarbazol-9-yl)benzonitrile is N#Cc1c(-n2c3ccccc3c3ccc(-c4ccccc4)cc32)c(-n2c3ccccc3c3ccc(-c4ccccc4)cc32)c(-c2cccc3sc4ccccc4c23)c(-n2c3ccccc3c3ccc(-c4ccccc4)cc32)c1-n1c2ccccc2c2ccc(-c3ccccc3)cc21.
What is the InChIKey of 4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(2-phenylcarbazol-9-yl)benzonitrile?
The InChIKey is DXAIHJSTUWWCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H55N5S/c92-56-75-88(93-76-38-18-13-32-65(76)69-48-44-61(52-80(69)93)57-24-5-1-6-25-57)90(95-78-40-20-15-34-67(78)71-50-46-63(54-82(71)95)59-28-9-3-10-29-59)87(74-37-23-43-85-86(74)73-36-17-22-42-84(73)97-85)91(96-79-41-21-16-35-68(79)72-51-47-64(55-83(72)96)60-30-11-4-12-31-60)89(75)94-77-39-19-14-33-66(77)70-49-45-62(53-81(70)94)58-26-7-2-8-27-58/h1-55H.
What are the key properties of 4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(2-phenylcarbazol-9-yl)benzonitrile?
4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(2-phenylcarbazol-9-yl)benzonitrile has a molecular weight of 1250.54 g/mol, XLogP of 24.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(2-phenylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 139368530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).