4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-1-yl)benzene-1,3-dicarbonitrile

C68H34N4S4 — CID 164819827

IUPAC4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-1-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2cccc3sc4ccccc4c23)c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-c2cccc3sc4ccccc4c23)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C68H34N4S4/c69-35-49-59(47-21-13-29-57-60(47)45-19-5-11-27-55(45)73-57)50(36-70)64(72-52-24-8-2-16-38(52)42-32-34-44-40-18-4-10-26-54(40)76-68(44)66(42)72)62(48-22-14-30-58-61(48)46-20-6-12-28-56(46)74-58)63(49)71-51-23-7-1-15-37(51)41-31-33-43-39-17-3-9-25-53(39)75-67(43)65(41)71/h1-34H
InChIKeyXGYXNOXXMLZCPF-UHFFFAOYSA-N
MW1035.32 g/mol
LogP20.43
Rot. Bonds4

About 4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-1-yl)benzene-1,3-dicarbonitrile

4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-1-yl)benzene-1,3-dicarbonitrile (PubChem CID 164819827) has the molecular formula C68H34N4S4 and a molecular weight of 1035.32 g/mol. Its IUPAC name is 4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-1-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-1-yl)benzene-1,3-dicarbonitrile
PubChem CID164819827
Molecular FormulaC68H34N4S4
Molecular Weight1035.32 g/mol
Exact Mass1034.17
IUPAC Name4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-1-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2cccc3sc4ccccc4c23)c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-c2cccc3sc4ccccc4c23)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C68H34N4S4/c69-35-49-59(47-21-13-29-57-60(47)45-19-5-11-27-55(45)73-57)50(36-70)64(72-52-24-8-2-16-38(52)42-32-34-44-40-18-4-10-26-54(40)76-68(44)66(42)72)62(48-22-14-30-58-61(48)46-20-6-12-28-56(46)74-58)63(49)71-51-23-7-1-15-37(51)41-31-33-43-39-17-3-9-25-53(39)75-67(43)65(41)71/h1-34H
InChIKeyXGYXNOXXMLZCPF-UHFFFAOYSA-N
XLogP20.43
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.32
LogP ≤ 520.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2,4,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(dibenzothiophen-4-yl)benzonitrile
CID 139442068
2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-diphenyl-5-(1-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 164819711
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
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-diphenylbenzene-1,4-dicarbonitrile
CID 164819587
4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile
CID 164819589
4,6-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-bis(2-phenylphenyl)benzene-1,3-dicarbonitrile
CID 167165454
2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile;2,5-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-3,6-di(carbazol-9-yl)benzene-1,4-dicarbonitrile
CID 158184322
2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(4-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 166047064
4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(dibenzofuran-4-yl)benzene-1,2-dicarbonitrile
CID 167209249
4-carbazol-9-yl-2-(7,23-diphenyl-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)-5-isocyano-3,6-diphenylbenzonitrile
CID 172519102
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
4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(2-phenylcarbazol-9-yl)benzonitrile
CID 139368530

Frequently Asked Questions

What is the IUPAC name of 4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-1-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-1-yl)benzene-1,3-dicarbonitrile (CID 164819827) is 4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-1-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-1-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-1-yl)benzene-1,3-dicarbonitrile is N#Cc1c(-c2cccc3sc4ccccc4c23)c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-c2cccc3sc4ccccc4c23)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21.
What is the InChIKey of 4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-1-yl)benzene-1,3-dicarbonitrile?
The InChIKey is XGYXNOXXMLZCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H34N4S4/c69-35-49-59(47-21-13-29-57-60(47)45-19-5-11-27-55(45)73-57)50(36-70)64(72-52-24-8-2-16-38(52)42-32-34-44-40-18-4-10-26-54(40)76-68(44)66(42)72)62(48-22-14-30-58-61(48)46-20-6-12-28-56(46)74-58)63(49)71-51-23-7-1-15-37(51)41-31-33-43-39-17-3-9-25-53(39)75-67(43)65(41)71/h1-34H.
What are the key properties of 4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-1-yl)benzene-1,3-dicarbonitrile?
4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-1-yl)benzene-1,3-dicarbonitrile has a molecular weight of 1035.32 g/mol, XLogP of 20.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-1-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 164819827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).