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

C56H30N4S2 — CID 166057067

IUPAC2-([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
SMILESN#Cc1c(-c2ccccc2)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(C#N)c(-c2ccccc2)c1-n1c2ccccc2c2c3c(ccc21)sc1ccccc13
InChIInChI=1S/C56H30N4S2/c57-31-41-50(34-17-5-2-6-18-34)54(60-43-23-11-7-19-35(43)37-27-28-38-36-20-9-13-25-46(36)62-56(38)55(37)60)42(32-58)49(33-15-3-1-4-16-33)53(41)59-44-24-12-8-21-39(44)51-45(59)29-30-48-52(51)40-22-10-14-26-47(40)61-48/h1-30H
InChIKeyMNXSUPBPEUQZIU-UHFFFAOYSA-N
MW823.02 g/mol
LogP15.69
Rot. Bonds4

About 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

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 (PubChem CID 166057067) has the molecular formula C56H30N4S2 and a molecular weight of 823.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-([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
PubChem CID166057067
Molecular FormulaC56H30N4S2
Molecular Weight823.02 g/mol
Exact Mass822.19
IUPAC Name2-([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
SMILESN#Cc1c(-c2ccccc2)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(C#N)c(-c2ccccc2)c1-n1c2ccccc2c2c3c(ccc21)sc1ccccc13
InChIInChI=1S/C56H30N4S2/c57-31-41-50(34-17-5-2-6-18-34)54(60-43-23-11-7-19-35(43)37-27-28-38-36-20-9-13-25-46(36)62-56(38)55(37)60)42(32-58)49(33-15-3-1-4-16-33)53(41)59-44-24-12-8-21-39(44)51-45(59)29-30-48-52(51)40-22-10-14-26-47(40)61-48/h1-30H
InChIKeyMNXSUPBPEUQZIU-UHFFFAOYSA-N
XLogP15.69
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.02
LogP ≤ 515.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-1-yl)benzene-1,3-dicarbonitrile
CID 164819827
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
4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile
CID 164819589
2,4,5-tris([1]benzothiolo[3,2-c]carbazol-5-yl)-6-phenylbenzene-1,3-dicarbonitrile
CID 167209100
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
2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-a]carbazol-12-yl)benzonitrile
CID 170001445
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
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[4-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-phenylphenyl)-2-(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)phenyl]phenyl]phenyl]phenyl]phenyl]-6-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 163846458
2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(2,3,4-trideuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile
CID 176850007
4-(8,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-2-(12,24-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile
CID 176850423
2,4,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(dibenzothiophen-4-yl)benzonitrile
CID 139442068

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1c(-c2ccccc2)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(C#N)c(-c2ccccc2)c1-n1c2ccccc2c2c3c(ccc21)sc1ccccc13.
What is the InChIKey of 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?
The InChIKey is MNXSUPBPEUQZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H30N4S2/c57-31-41-50(34-17-5-2-6-18-34)54(60-43-23-11-7-19-35(43)37-27-28-38-36-20-9-13-25-46(36)62-56(38)55(37)60)42(32-58)49(33-15-3-1-4-16-33)53(41)59-44-24-12-8-21-39(44)51-45(59)29-30-48-52(51)40-22-10-14-26-47(40)61-48/h1-30H.
What are the key properties of 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?
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 has a molecular weight of 823.02 g/mol, XLogP of 15.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166057067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).