2,6-bis(6-thiophen-2-ylindolo[2,3-b]indol-5-yl)benzene-1,4-dicarbonitrile

C44H24N6S2 — CID 135255603

IUPAC2,6-bis(6-thiophen-2-ylindolo[2,3-b]indol-5-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3c4ccccc4n(-c4cccs4)c32)c(C#N)c(-n2c3ccccc3c3c4ccccc4n(-c4cccs4)c32)c1
InChIInChI=1S/C44H24N6S2/c45-25-27-23-37(47-33-15-5-1-11-28(33)41-30-13-3-7-17-35(30)49(43(41)47)39-19-9-21-51-39)32(26-46)38(24-27)48-34-16-6-2-12-29(34)42-31-14-4-8-18-36(31)50(44(42)48)40-20-10-22-52-40/h1-24H
InChIKeyZGVKIXKESKUSJI-UHFFFAOYSA-N
MW700.85 g/mol
LogP11.63
Rot. Bonds4

About 2,6-bis(6-thiophen-2-ylindolo[2,3-b]indol-5-yl)benzene-1,4-dicarbonitrile

2,6-bis(6-thiophen-2-ylindolo[2,3-b]indol-5-yl)benzene-1,4-dicarbonitrile (PubChem CID 135255603) has the molecular formula C44H24N6S2 and a molecular weight of 700.85 g/mol. Its IUPAC name is 2,6-bis(6-thiophen-2-ylindolo[2,3-b]indol-5-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,6-bis(6-thiophen-2-ylindolo[2,3-b]indol-5-yl)benzene-1,4-dicarbonitrile
PubChem CID135255603
Molecular FormulaC44H24N6S2
Molecular Weight700.85 g/mol
Exact Mass700.15
IUPAC Name2,6-bis(6-thiophen-2-ylindolo[2,3-b]indol-5-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3c4ccccc4n(-c4cccs4)c32)c(C#N)c(-n2c3ccccc3c3c4ccccc4n(-c4cccs4)c32)c1
InChIInChI=1S/C44H24N6S2/c45-25-27-23-37(47-33-15-5-1-11-28(33)41-30-13-3-7-17-35(30)49(43(41)47)39-19-9-21-51-39)32(26-46)38(24-27)48-34-16-6-2-12-29(34)42-31-14-4-8-18-36(31)50(44(42)48)40-20-10-22-52-40/h1-24H
InChIKeyZGVKIXKESKUSJI-UHFFFAOYSA-N
XLogP11.63
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.85
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2,6-bis(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)benzene-1,4-dicarbonitrile
CID 121328609
2-carbazol-9-yl-6-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,4-dicarbonitrile
CID 121328622
5-[9-[2-cyano-5-(3,5-dicyanophenyl)-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 139538914
4-[2-[5-[2-(4-cyanophenoxy)phenyl]indolo[2,3-b]indol-6-yl]phenoxy]benzonitrile
CID 130443198
6-(24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,2,4-tricarbonitrile
CID 167303758
5-[4-cyano-3,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)phenyl]benzene-1,3-dicarbonitrile
CID 139538922
5-[9-[2-cyano-5-(3-cyanophenyl)-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 142465799
4-(3-cyano-5-methylphenyl)-2,6-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 161196640
2,6-bis(10-dibenzofuran-2-ylbenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 121307193
5-[4-cyano-3,5-bis[4-(6-phenyl-2-pyridinyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
CID 139538925
2,6-bis[3-(4-cyanophenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134301953
4-(3-cyano-5-phenylphenyl)-2-(5-phenylindolo[3,2-b]carbazol-11-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 170050981

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(6-thiophen-2-ylindolo[2,3-b]indol-5-yl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2,6-bis(6-thiophen-2-ylindolo[2,3-b]indol-5-yl)benzene-1,4-dicarbonitrile (CID 135255603) is 2,6-bis(6-thiophen-2-ylindolo[2,3-b]indol-5-yl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,6-bis(6-thiophen-2-ylindolo[2,3-b]indol-5-yl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,6-bis(6-thiophen-2-ylindolo[2,3-b]indol-5-yl)benzene-1,4-dicarbonitrile is N#Cc1cc(-n2c3ccccc3c3c4ccccc4n(-c4cccs4)c32)c(C#N)c(-n2c3ccccc3c3c4ccccc4n(-c4cccs4)c32)c1.
What is the InChIKey of 2,6-bis(6-thiophen-2-ylindolo[2,3-b]indol-5-yl)benzene-1,4-dicarbonitrile?
The InChIKey is ZGVKIXKESKUSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N6S2/c45-25-27-23-37(47-33-15-5-1-11-28(33)41-30-13-3-7-17-35(30)49(43(41)47)39-19-9-21-51-39)32(26-46)38(24-27)48-34-16-6-2-12-29(34)42-31-14-4-8-18-36(31)50(44(42)48)40-20-10-22-52-40/h1-24H.
What are the key properties of 2,6-bis(6-thiophen-2-ylindolo[2,3-b]indol-5-yl)benzene-1,4-dicarbonitrile?
2,6-bis(6-thiophen-2-ylindolo[2,3-b]indol-5-yl)benzene-1,4-dicarbonitrile has a molecular weight of 700.85 g/mol, XLogP of 11.63, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(6-thiophen-2-ylindolo[2,3-b]indol-5-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 135255603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).