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

C62H24N18 — CID 142906420

IUPACethane;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
SMILESCC.N#Cc1ccc(-c2nc3c4nc(-c5ccc(C#N)c(C#N)c5)c(-c5ccc(C#N)c(C#N)c5)nc4c4nc(-c5ccc(C#N)c(C#N)c5)c(-c5ccc(C#N)c(C#N)c5)nc4c3nc2-c2ccc(C#N)c(C#N)c2)cc1C#N
InChIInChI=1S/C60H18N18.C2H6/c61-19-37-7-1-31(13-43(37)25-67)49-50(32-2-8-38(20-62)44(14-32)26-68)74-56-55(73-49)57-59(77-52(34-4-10-40(22-64)46(16-34)28-70)51(75-57)33-3-9-39(21-63)45(15-33)27-69)60-58(56)76-53(35-5-11-41(23-65)47(17-35)29-71)54(78-60)36-6-12-42(24-66)48(18-36)30-72;1-2/h1-18H;1-2H3
InChIKeyUCUPMAJVOYDGDS-UHFFFAOYSA-N
MW1021.00 g/mol
LogP11.00
Rot. Bonds6

About 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

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 (PubChem CID 142906420) has the molecular formula C62H24N18 and a molecular weight of 1021.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID142906420
Molecular FormulaC62H24N18
Molecular Weight1021.00 g/mol
Exact Mass1020.24
IUPAC Nameethane;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
SMILESCC.N#Cc1ccc(-c2nc3c4nc(-c5ccc(C#N)c(C#N)c5)c(-c5ccc(C#N)c(C#N)c5)nc4c4nc(-c5ccc(C#N)c(C#N)c5)c(-c5ccc(C#N)c(C#N)c5)nc4c3nc2-c2ccc(C#N)c(C#N)c2)cc1C#N
InChIInChI=1S/C60H18N18.C2H6/c61-19-37-7-1-31(13-43(37)25-67)49-50(32-2-8-38(20-62)44(14-32)26-68)74-56-55(73-49)57-59(77-52(34-4-10-40(22-64)46(16-34)28-70)51(75-57)33-3-9-39(21-63)45(15-33)27-69)60-58(56)76-53(35-5-11-41(23-65)47(17-35)29-71)54(78-60)36-6-12-42(24-66)48(18-36)30-72;1-2/h1-18H;1-2H3
InChIKeyUCUPMAJVOYDGDS-UHFFFAOYSA-N
XLogP11.00
TPSA362.82 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.00
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.N#Cc1ccc(-c2nc3c4nc(-c5ccc(C#N)c(C#N)c5)c(-c5ccc(C#N)c(C#N)c5)nc4c4nc(-c5ccc(C#N)c(C#N)c5)c(-c5ccc(C#N)c(C#N)c5)nc4c3nc2-c2ccc(C#N)c(C#N)c2)cc1C#N.
What is the InChIKey of 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?
The InChIKey is UCUPMAJVOYDGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H18N18.C2H6/c61-19-37-7-1-31(13-43(37)25-67)49-50(32-2-8-38(20-62)44(14-32)26-68)74-56-55(73-49)57-59(77-52(34-4-10-40(22-64)46(16-34)28-70)51(75-57)33-3-9-39(21-63)45(15-33)27-69)60-58(56)76-53(35-5-11-41(23-65)47(17-35)29-71)54(78-60)36-6-12-42(24-66)48(18-36)30-72;1-2/h1-18H;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1021.00 g/mol, XLogP of 11.00, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142906420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).