2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-dibenzofuran-2-ylbenzene-1,3-dicarbonitrile

C62H33N5OS — CID 146562148

IUPAC2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-dibenzofuran-2-ylbenzene-1,3-dicarbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(-c2ccc3oc4ccccc4c3c2)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccccc2c2ccc3sc4ccccc4c3c21
InChIInChI=1S/C62H33N5OS/c63-34-46-59(67-52-26-12-5-19-41(52)43-30-32-56-58(60(43)67)44-21-7-14-28-55(44)69-56)47(35-64)62(66-50-24-10-3-17-39(50)40-18-4-11-25-51(40)66)57(36-29-31-54-45(33-36)42-20-6-13-27-53(42)68-54)61(46)65-48-22-8-1-15-37(48)38-16-2-9-23-49(38)65/h1-33H
InChIKeyPHXQZZIPQPIUEX-UHFFFAOYSA-N
MW896.05 g/mol
LogP16.66
Rot. Bonds4

About 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-dibenzofuran-2-ylbenzene-1,3-dicarbonitrile

2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-dibenzofuran-2-ylbenzene-1,3-dicarbonitrile (PubChem CID 146562148) has the molecular formula C62H33N5OS and a molecular weight of 896.05 g/mol. Its IUPAC name is 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-dibenzofuran-2-ylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-dibenzofuran-2-ylbenzene-1,3-dicarbonitrile
PubChem CID146562148
Molecular FormulaC62H33N5OS
Molecular Weight896.05 g/mol
Exact Mass895.24
IUPAC Name2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-dibenzofuran-2-ylbenzene-1,3-dicarbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(-c2ccc3oc4ccccc4c3c2)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccccc2c2ccc3sc4ccccc4c3c21
InChIInChI=1S/C62H33N5OS/c63-34-46-59(67-52-26-12-5-19-41(52)43-30-32-56-58(60(43)67)44-21-7-14-28-55(44)69-56)47(35-64)62(66-50-24-10-3-17-39(50)40-18-4-11-25-51(40)66)57(36-29-31-54-45(33-36)42-20-6-13-27-53(42)68-54)61(46)65-48-22-8-1-15-37(48)38-16-2-9-23-49(38)65/h1-33H
InChIKeyPHXQZZIPQPIUEX-UHFFFAOYSA-N
XLogP16.66
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.05
LogP ≤ 516.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
2,5-di(carbazol-9-yl)-3,6-di(dibenzofuran-2-yl)benzene-1,4-dicarbonitrile
CID 154989339
4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 146562137
4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3-oxa-14-azahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaen-14-yl)benzene-1,3-dicarbonitrile
CID 146562447
4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(22-oxa-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-12-yl)benzene-1,3-dicarbonitrile
CID 146562135
2,5-di(carbazol-9-yl)-4,6-di(dibenzofuran-3-yl)benzene-1,3-dicarbonitrile
CID 164819680
4,6-di(carbazol-9-yl)-2-(3-cyanocarbazol-9-yl)-5-dibenzothiophen-2-ylbenzene-1,3-dicarbonitrile
CID 146562049
4-dibenzofuran-2-yl-6-(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)-2,5-diphenylbenzene-1,3-dicarbonitrile
CID 172518802
2-benzo[a]carbazol-11-yl-4-carbazol-9-yl-5-dibenzofuran-2-yl-6-(3,4-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 146562431
4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile
CID 164819589
3,5-bis([1]benzofuro[2,3-b]indol-6-yl)-2,4,6-tri(dibenzothiophen-2-yl)benzonitrile
CID 139441526
2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-(2,6-difluorophenyl)benzonitrile;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,6-difluorophenyl)benzonitrile;2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,6-difluorophenyl)benzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(2,6-difluorophenyl)benzonitrile
CID 159706301

Frequently Asked Questions

What is the IUPAC name of 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-dibenzofuran-2-ylbenzene-1,3-dicarbonitrile?
The IUPAC name of 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-dibenzofuran-2-ylbenzene-1,3-dicarbonitrile (CID 146562148) is 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-dibenzofuran-2-ylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-dibenzofuran-2-ylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-dibenzofuran-2-ylbenzene-1,3-dicarbonitrile is N#Cc1c(-n2c3ccccc3c3ccccc32)c(-c2ccc3oc4ccccc4c3c2)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccccc2c2ccc3sc4ccccc4c3c21.
What is the InChIKey of 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-dibenzofuran-2-ylbenzene-1,3-dicarbonitrile?
The InChIKey is PHXQZZIPQPIUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H33N5OS/c63-34-46-59(67-52-26-12-5-19-41(52)43-30-32-56-58(60(43)67)44-21-7-14-28-55(44)69-56)47(35-64)62(66-50-24-10-3-17-39(50)40-18-4-11-25-51(40)66)57(36-29-31-54-45(33-36)42-20-6-13-27-53(42)68-54)61(46)65-48-22-8-1-15-37(48)38-16-2-9-23-49(38)65/h1-33H.
What are the key properties of 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-dibenzofuran-2-ylbenzene-1,3-dicarbonitrile?
2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-dibenzofuran-2-ylbenzene-1,3-dicarbonitrile has a molecular weight of 896.05 g/mol, XLogP of 16.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-dibenzofuran-2-ylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 146562148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).