4-[11-(4-cyano-3-nitrophenyl)-5,10,16,17-tetrakis(3,4-dicyanophenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]benzene-1,2-dicarbonitrile

C59H18N18O2 — CID 118217269

IUPAC4-[11-(4-cyano-3-nitrophenyl)-5,10,16,17-tetrakis(3,4-dicyanophenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-c2nc3c4nc(-c5ccc(C#N)c(C#N)c5)c(-c5ccc(C#N)c(C#N)c5)nc4c4nc(-c5ccc(C#N)c([N+](=O)[O-])c5)c(-c5ccc(C#N)c(C#N)c5)nc4c3nc2-c2ccc(C#N)c(C#N)c2)cc1C#N
InChIInChI=1S/C59H18N18O2/c60-19-36-7-1-30(13-42(36)25-66)48-49(31-2-8-37(20-61)43(14-31)26-67)73-56-54(71-48)55-57(74-51(33-4-10-39(22-63)45(16-33)28-69)50(72-55)32-3-9-38(21-62)44(15-32)27-68)59-58(56)75-52(34-5-11-40(23-64)46(17-34)29-70)53(76-59)35-6-12-41(24-65)47(18-35)77(78)79/h1-18H
InChIKeyBLTMNXZOEKZMEQ-UHFFFAOYSA-N
MW1010.92 g/mol
LogP10.01
Rot. Bonds7

About 4-[11-(4-cyano-3-nitrophenyl)-5,10,16,17-tetrakis(3,4-dicyanophenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]benzene-1,2-dicarbonitrile

4-[11-(4-cyano-3-nitrophenyl)-5,10,16,17-tetrakis(3,4-dicyanophenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]benzene-1,2-dicarbonitrile (PubChem CID 118217269) has the molecular formula C59H18N18O2 and a molecular weight of 1010.92 g/mol. Its IUPAC name is 4-[11-(4-cyano-3-nitrophenyl)-5,10,16,17-tetrakis(3,4-dicyanophenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[11-(4-cyano-3-nitrophenyl)-5,10,16,17-tetrakis(3,4-dicyanophenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]benzene-1,2-dicarbonitrile
PubChem CID118217269
Molecular FormulaC59H18N18O2
Molecular Weight1010.92 g/mol
Exact Mass1010.19
IUPAC Name4-[11-(4-cyano-3-nitrophenyl)-5,10,16,17-tetrakis(3,4-dicyanophenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-c2nc3c4nc(-c5ccc(C#N)c(C#N)c5)c(-c5ccc(C#N)c(C#N)c5)nc4c4nc(-c5ccc(C#N)c([N+](=O)[O-])c5)c(-c5ccc(C#N)c(C#N)c5)nc4c3nc2-c2ccc(C#N)c(C#N)c2)cc1C#N
InChIInChI=1S/C59H18N18O2/c60-19-36-7-1-30(13-42(36)25-66)48-49(31-2-8-37(20-61)43(14-31)26-67)73-56-54(71-48)55-57(74-51(33-4-10-39(22-63)45(16-33)28-69)50(72-55)32-3-9-38(21-62)44(15-32)27-68)59-58(56)75-52(34-5-11-40(23-64)46(17-34)29-70)53(76-59)35-6-12-41(24-65)47(18-35)77(78)79/h1-18H
InChIKeyBLTMNXZOEKZMEQ-UHFFFAOYSA-N
XLogP10.01
TPSA382.17 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds7
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.92
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[11-(4-cyano-3-nitrophenyl)-5,10,16,17-tetrakis(3,4-dicyanophenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]benzene-1,2-dicarbonitrile with MolForge

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Related Compounds

ethane;4-[5,10,11,16,17-pentakis(3,4-dicyanophenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]benzene-1,2-dicarbonitrile
CID 142906420
2-chloro-5-(4-hydroxy-3-nitrophenyl)benzonitrile
CID 53221678
4-[4-[4-(3,4-dicyanophenyl)phenyl]phenyl]benzene-1,2-dicarbonitrile
CID 21219307
5-(3-cyano-4-nitrophenyl)-2H-triazole-4-carboxamide
CID 169404274
4-methylsulfonyl-2-nitrobenzonitrile
CID 19837513
4-(cyanomethyl)-2-nitrobenzonitrile
CID 164597120
4-(hydroxyamino)-2-nitrobenzonitrile
CID 130500631
2,4-diamino-6-(4-iodo-3-nitrophenyl)pyrimidine-5-carbonitrile
CID 169398783
4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-nitrobenzonitrile
CID 70656286
2-bromo-6-nitro-1,3-benzothiazole-5-carbonitrile
CID 131621426
4-cyclopropylsulfonyl-2-nitrobenzonitrile
CID 58967366
4-[(2-chlorophenyl)methylsulfanyl]-2-nitrobenzonitrile
CID 103288452

Frequently Asked Questions

What is the IUPAC name of 4-[11-(4-cyano-3-nitrophenyl)-5,10,16,17-tetrakis(3,4-dicyanophenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[11-(4-cyano-3-nitrophenyl)-5,10,16,17-tetrakis(3,4-dicyanophenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]benzene-1,2-dicarbonitrile (CID 118217269) is 4-[11-(4-cyano-3-nitrophenyl)-5,10,16,17-tetrakis(3,4-dicyanophenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[11-(4-cyano-3-nitrophenyl)-5,10,16,17-tetrakis(3,4-dicyanophenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[11-(4-cyano-3-nitrophenyl)-5,10,16,17-tetrakis(3,4-dicyanophenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]benzene-1,2-dicarbonitrile is N#Cc1ccc(-c2nc3c4nc(-c5ccc(C#N)c(C#N)c5)c(-c5ccc(C#N)c(C#N)c5)nc4c4nc(-c5ccc(C#N)c([N+](=O)[O-])c5)c(-c5ccc(C#N)c(C#N)c5)nc4c3nc2-c2ccc(C#N)c(C#N)c2)cc1C#N.
What is the InChIKey of 4-[11-(4-cyano-3-nitrophenyl)-5,10,16,17-tetrakis(3,4-dicyanophenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]benzene-1,2-dicarbonitrile?
The InChIKey is BLTMNXZOEKZMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H18N18O2/c60-19-36-7-1-30(13-42(36)25-66)48-49(31-2-8-37(20-61)43(14-31)26-67)73-56-54(71-48)55-57(74-51(33-4-10-39(22-63)45(16-33)28-69)50(72-55)32-3-9-38(21-62)44(15-32)27-68)59-58(56)75-52(34-5-11-40(23-64)46(17-34)29-70)53(76-59)35-6-12-41(24-65)47(18-35)77(78)79/h1-18H.
What are the key properties of 4-[11-(4-cyano-3-nitrophenyl)-5,10,16,17-tetrakis(3,4-dicyanophenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]benzene-1,2-dicarbonitrile?
4-[11-(4-cyano-3-nitrophenyl)-5,10,16,17-tetrakis(3,4-dicyanophenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]benzene-1,2-dicarbonitrile has a molecular weight of 1010.92 g/mol, XLogP of 10.01, 7 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[11-(4-cyano-3-nitrophenyl)-5,10,16,17-tetrakis(3,4-dicyanophenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaen-4-yl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 118217269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).