2,5-bis(1,2,3,4-tetrahydroxycarbazol-9-yl)benzene-1,4-dicarbonitrile

C32H18N4O8 — CID 146594592

IUPAC2,5-bis(1,2,3,4-tetrahydroxycarbazol-9-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3c(O)c(O)c(O)c(O)c32)c(C#N)cc1-n1c2ccccc2c2c(O)c(O)c(O)c(O)c21
InChIInChI=1S/C32H18N4O8/c33-11-13-10-20(36-18-8-4-2-6-16(18)22-24(36)28(40)32(44)30(42)26(22)38)14(12-34)9-19(13)35-17-7-3-1-5-15(17)21-23(35)27(39)31(43)29(41)25(21)37/h1-10,37-44H
InChIKeyRRAYGFVXNWTLFE-UHFFFAOYSA-N
MW586.52 g/mol
LogP5.27
Rot. Bonds2

About 2,5-bis(1,2,3,4-tetrahydroxycarbazol-9-yl)benzene-1,4-dicarbonitrile

2,5-bis(1,2,3,4-tetrahydroxycarbazol-9-yl)benzene-1,4-dicarbonitrile (PubChem CID 146594592) has the molecular formula C32H18N4O8 and a molecular weight of 586.52 g/mol. Its IUPAC name is 2,5-bis(1,2,3,4-tetrahydroxycarbazol-9-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,5-bis(1,2,3,4-tetrahydroxycarbazol-9-yl)benzene-1,4-dicarbonitrile
PubChem CID146594592
Molecular FormulaC32H18N4O8
Molecular Weight586.52 g/mol
Exact Mass586.11
IUPAC Name2,5-bis(1,2,3,4-tetrahydroxycarbazol-9-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3c(O)c(O)c(O)c(O)c32)c(C#N)cc1-n1c2ccccc2c2c(O)c(O)c(O)c(O)c21
InChIInChI=1S/C32H18N4O8/c33-11-13-10-20(36-18-8-4-2-6-16(18)22-24(36)28(40)32(44)30(42)26(22)38)14(12-34)9-19(13)35-17-7-3-1-5-15(17)21-23(35)27(39)31(43)29(41)25(21)37/h1-10,37-44H
InChIKeyRRAYGFVXNWTLFE-UHFFFAOYSA-N
XLogP5.27
TPSA219.28 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500586.52
LogP ≤ 55.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 2,5-bis(1,2,3,4-tetrahydroxycarbazol-9-yl)benzene-1,4-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-carbazol-9-yl-6-[4-[9-(5-carbazol-9-yl-2,4-dicyanophenyl)carbazol-4-yl]carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 132915570
4,6-bis(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)benzene-1,3-dicarbonitrile
CID 121329293
14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-10,11-dicarbonitrile
CID 121386164
3,4-di(carbazol-9-yl)-9-phenylcarbazole-1-carbonitrile
CID 155131704
4,5-bis(benzo[a]carbazol-11-yl)benzene-1,2-dicarbonitrile
CID 121324505
2,5-bis(24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-9-yl)benzene-1,4-dicarbonitrile
CID 121328528
2,5-bis(12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzene-1,4-dicarbonitrile
CID 121328546
2-carbazol-9-yl-4,5-dimethylbenzonitrile;ethane
CID 144984345
2-carbazol-9-yl-5-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 122414458
2-[18,27-bis(2-cyanophenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 177100785
2,5-bis(14-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile
CID 121328788
2,5-bis(12-thia-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzene-1,4-dicarbonitrile
CID 121328964

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(1,2,3,4-tetrahydroxycarbazol-9-yl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2,5-bis(1,2,3,4-tetrahydroxycarbazol-9-yl)benzene-1,4-dicarbonitrile (CID 146594592) is 2,5-bis(1,2,3,4-tetrahydroxycarbazol-9-yl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,5-bis(1,2,3,4-tetrahydroxycarbazol-9-yl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,5-bis(1,2,3,4-tetrahydroxycarbazol-9-yl)benzene-1,4-dicarbonitrile is N#Cc1cc(-n2c3ccccc3c3c(O)c(O)c(O)c(O)c32)c(C#N)cc1-n1c2ccccc2c2c(O)c(O)c(O)c(O)c21.
What is the InChIKey of 2,5-bis(1,2,3,4-tetrahydroxycarbazol-9-yl)benzene-1,4-dicarbonitrile?
The InChIKey is RRAYGFVXNWTLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N4O8/c33-11-13-10-20(36-18-8-4-2-6-16(18)22-24(36)28(40)32(44)30(42)26(22)38)14(12-34)9-19(13)35-17-7-3-1-5-15(17)21-23(35)27(39)31(43)29(41)25(21)37/h1-10,37-44H.
What are the key properties of 2,5-bis(1,2,3,4-tetrahydroxycarbazol-9-yl)benzene-1,4-dicarbonitrile?
2,5-bis(1,2,3,4-tetrahydroxycarbazol-9-yl)benzene-1,4-dicarbonitrile has a molecular weight of 586.52 g/mol, XLogP of 5.27, 2 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(1,2,3,4-tetrahydroxycarbazol-9-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 146594592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).