2,4,5-tris([1]benzothiolo[3,2-c]carbazol-5-yl)-6-phenylbenzene-1,3-dicarbonitrile

C68H35N5S3 — CID 167209100

IUPAC2,4,5-tris([1]benzothiolo[3,2-c]carbazol-5-yl)-6-phenylbenzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccccc2)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(C#N)c1-n1c2ccccc2c2c3sc4ccccc4c3ccc21
InChIInChI=1S/C68H35N5S3/c69-36-48-59(38-16-2-1-3-17-38)65(73-52-26-12-6-23-47(52)62-55(73)35-32-44-41-20-9-15-29-58(41)76-68(44)62)64(72-51-25-11-5-22-46(51)61-54(72)34-31-43-40-19-8-14-28-57(40)75-67(43)61)49(37-70)63(48)71-50-24-10-4-21-45(50)60-53(71)33-30-42-39-18-7-13-27-56(39)74-66(42)60/h1-35H
InChIKeyHLPMMUGOZLSXEE-UHFFFAOYSA-N
MW1018.26 g/mol
LogP19.49
Rot. Bonds4

About 2,4,5-tris([1]benzothiolo[3,2-c]carbazol-5-yl)-6-phenylbenzene-1,3-dicarbonitrile

2,4,5-tris([1]benzothiolo[3,2-c]carbazol-5-yl)-6-phenylbenzene-1,3-dicarbonitrile (PubChem CID 167209100) has the molecular formula C68H35N5S3 and a molecular weight of 1018.26 g/mol. Its IUPAC name is 2,4,5-tris([1]benzothiolo[3,2-c]carbazol-5-yl)-6-phenylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2,4,5-tris([1]benzothiolo[3,2-c]carbazol-5-yl)-6-phenylbenzene-1,3-dicarbonitrile
PubChem CID167209100
Molecular FormulaC68H35N5S3
Molecular Weight1018.26 g/mol
Exact Mass1017.21
IUPAC Name2,4,5-tris([1]benzothiolo[3,2-c]carbazol-5-yl)-6-phenylbenzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccccc2)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(C#N)c1-n1c2ccccc2c2c3sc4ccccc4c3ccc21
InChIInChI=1S/C68H35N5S3/c69-36-48-59(38-16-2-1-3-17-38)65(73-52-26-12-6-23-47(52)62-55(73)35-32-44-41-20-9-15-29-58(41)76-68(44)62)64(72-51-25-11-5-22-46(51)61-54(72)34-31-43-40-19-8-14-28-57(40)75-67(43)61)49(37-70)63(48)71-50-24-10-4-21-45(50)60-53(71)33-30-42-39-18-7-13-27-56(39)74-66(42)60/h1-35H
InChIKeyHLPMMUGOZLSXEE-UHFFFAOYSA-N
XLogP19.49
TPSA62.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.26
LogP ≤ 519.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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
4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile
CID 167165464
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
4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2-phenylpyrimidine-5-carbonitrile
CID 163512042
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-diphenylbenzene-1,4-dicarbonitrile
CID 164819587
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-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile
CID 122435836
4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)benzene-1,3-dicarbonitrile
CID 139550251
2-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-yl-3-cyanophenyl)benzonitrile
CID 129300211
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-phenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-1,3-dicarbonitrile
CID 146563528
4-(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),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-3-isocyano-2,5-diphenyl-6-(4-phenylcarbazol-9-yl)benzonitrile
CID 170778524

Frequently Asked Questions

What is the IUPAC name of 2,4,5-tris([1]benzothiolo[3,2-c]carbazol-5-yl)-6-phenylbenzene-1,3-dicarbonitrile?
The IUPAC name of 2,4,5-tris([1]benzothiolo[3,2-c]carbazol-5-yl)-6-phenylbenzene-1,3-dicarbonitrile (CID 167209100) is 2,4,5-tris([1]benzothiolo[3,2-c]carbazol-5-yl)-6-phenylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2,4,5-tris([1]benzothiolo[3,2-c]carbazol-5-yl)-6-phenylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 2,4,5-tris([1]benzothiolo[3,2-c]carbazol-5-yl)-6-phenylbenzene-1,3-dicarbonitrile is N#Cc1c(-c2ccccc2)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(C#N)c1-n1c2ccccc2c2c3sc4ccccc4c3ccc21.
What is the InChIKey of 2,4,5-tris([1]benzothiolo[3,2-c]carbazol-5-yl)-6-phenylbenzene-1,3-dicarbonitrile?
The InChIKey is HLPMMUGOZLSXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H35N5S3/c69-36-48-59(38-16-2-1-3-17-38)65(73-52-26-12-6-23-47(52)62-55(73)35-32-44-41-20-9-15-29-58(41)76-68(44)62)64(72-51-25-11-5-22-46(51)61-54(72)34-31-43-40-19-8-14-28-57(40)75-67(43)61)49(37-70)63(48)71-50-24-10-4-21-45(50)60-53(71)33-30-42-39-18-7-13-27-56(39)74-66(42)60/h1-35H.
What are the key properties of 2,4,5-tris([1]benzothiolo[3,2-c]carbazol-5-yl)-6-phenylbenzene-1,3-dicarbonitrile?
2,4,5-tris([1]benzothiolo[3,2-c]carbazol-5-yl)-6-phenylbenzene-1,3-dicarbonitrile has a molecular weight of 1018.26 g/mol, XLogP of 19.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-tris([1]benzothiolo[3,2-c]carbazol-5-yl)-6-phenylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 167209100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).