4-[9-(4-cyano-3-isocyanophenyl)-14-(3,4-diisocyanophenyl)-5,10,15-triphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),3,7(11),8,13-hexaen-4-yl]benzene-1,2-dicarbonitrile

C51H24N12 — CID 159031962

IUPAC4-[9-(4-cyano-3-isocyanophenyl)-14-(3,4-diisocyanophenyl)-5,10,15-triphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),3,7(11),8,13-hexaen-4-yl]benzene-1,2-dicarbonitrile
SMILES[C-]#[N+]c1cc(-c2nc3c4c(nc(-c5ccc(C#N)c(C#N)c5)n4-c4ccccc4)c4c(nc(-c5ccc([N+]#[C-])c([N+]#[C-])c5)n4-c4ccccc4)c3n2-c2ccccc2)ccc1C#N
InChIInChI=1S/C51H24N12/c1-55-40-24-23-33(27-42(40)57-3)51-60-45-47(63(51)39-17-11-6-12-18-39)43-46(61(37-13-7-4-8-14-37)49(58-43)31-19-21-34(28-52)36(25-31)30-54)44-48(45)62(38-15-9-5-10-16-38)50(59-44)32-20-22-35(29-53)41(26-32)56-2/h4-27H
InChIKeyJUZNQFNNAQLRNM-UHFFFAOYSA-N
MW804.84 g/mol
LogP11.97
Rot. Bonds6

About 4-[9-(4-cyano-3-isocyanophenyl)-14-(3,4-diisocyanophenyl)-5,10,15-triphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),3,7(11),8,13-hexaen-4-yl]benzene-1,2-dicarbonitrile

4-[9-(4-cyano-3-isocyanophenyl)-14-(3,4-diisocyanophenyl)-5,10,15-triphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),3,7(11),8,13-hexaen-4-yl]benzene-1,2-dicarbonitrile (PubChem CID 159031962) has the molecular formula C51H24N12 and a molecular weight of 804.84 g/mol. Its IUPAC name is 4-[9-(4-cyano-3-isocyanophenyl)-14-(3,4-diisocyanophenyl)-5,10,15-triphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),3,7(11),8,13-hexaen-4-yl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[9-(4-cyano-3-isocyanophenyl)-14-(3,4-diisocyanophenyl)-5,10,15-triphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),3,7(11),8,13-hexaen-4-yl]benzene-1,2-dicarbonitrile
PubChem CID159031962
Molecular FormulaC51H24N12
Molecular Weight804.84 g/mol
Exact Mass804.22
IUPAC Name4-[9-(4-cyano-3-isocyanophenyl)-14-(3,4-diisocyanophenyl)-5,10,15-triphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),3,7(11),8,13-hexaen-4-yl]benzene-1,2-dicarbonitrile
SMILES[C-]#[N+]c1cc(-c2nc3c4c(nc(-c5ccc(C#N)c(C#N)c5)n4-c4ccccc4)c4c(nc(-c5ccc([N+]#[C-])c([N+]#[C-])c5)n4-c4ccccc4)c3n2-c2ccccc2)ccc1C#N
InChIInChI=1S/C51H24N12/c1-55-40-24-23-33(27-42(40)57-3)51-60-45-47(63(51)39-17-11-6-12-18-39)43-46(61(37-13-7-4-8-14-37)49(58-43)31-19-21-34(28-52)36(25-31)30-54)44-48(45)62(38-15-9-5-10-16-38)50(59-44)32-20-22-35(29-53)41(26-32)56-2/h4-27H
InChIKeyJUZNQFNNAQLRNM-UHFFFAOYSA-N
XLogP11.97
TPSA137.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.84
LogP ≤ 511.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[9-(4-cyano-3-isocyanophenyl)-14-(3,4-diisocyanophenyl)-5,10,15-triphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),3,7(11),8,13-hexaen-4-yl]benzene-1,2-dicarbonitrile with MolForge

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Related Compounds

4,9,14-tris(3,4-dicyanophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-3,8,13-tricarbonitrile
CID 156756799
2-isocyano-4-(5-phenyl-2-pyridinyl)benzonitrile
CID 168821775
2-isocyano-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 123932337
4-[9-(2-cyano-4-isocyanophenyl)-14-(4-cyano-2-isocyanophenyl)-4-(2,4-dicyanophenyl)-8,13-diphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaen-3-yl]benzenesulfonic acid
CID 158436114
5,10-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]indolo[3,2-b]indole;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylindolo[3,2-b]indole;2-isocyano-4,5-bis(5-phenylindolo[3,2-b]indol-10-yl)benzonitrile;phenyl-[4-(5-phenylindolo[3,2-b]indol-10-yl)phenyl]methanone
CID 159611851
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 140731437
2-isocyano-4-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]benzonitrile
CID 161165462
4-[4-[4-[(3,4-diisocyanophenyl)methyl]phenyl]phenoxy]benzene-1,2-dicarbonitrile
CID 158070713
2-[4-(5,6-diisocyano-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole-5,6-dicarbonitrile
CID 58400019
4-[14-(4-cyanophenyl)-5,15-diphenyl-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7,9,11(22),12(16),13,17,19-decaen-4-yl]benzonitrile
CID 89057621
2-[8-(2-cyanophenyl)-9-phenylcarbazol-3-yl]-3-isocyanobenzonitrile
CID 155645760
2-fluoro-3-isocyano-5-(10-phenylanthracen-9-yl)benzonitrile
CID 140701465

Frequently Asked Questions

What is the IUPAC name of 4-[9-(4-cyano-3-isocyanophenyl)-14-(3,4-diisocyanophenyl)-5,10,15-triphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),3,7(11),8,13-hexaen-4-yl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[9-(4-cyano-3-isocyanophenyl)-14-(3,4-diisocyanophenyl)-5,10,15-triphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),3,7(11),8,13-hexaen-4-yl]benzene-1,2-dicarbonitrile (CID 159031962) is 4-[9-(4-cyano-3-isocyanophenyl)-14-(3,4-diisocyanophenyl)-5,10,15-triphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),3,7(11),8,13-hexaen-4-yl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[9-(4-cyano-3-isocyanophenyl)-14-(3,4-diisocyanophenyl)-5,10,15-triphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),3,7(11),8,13-hexaen-4-yl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[9-(4-cyano-3-isocyanophenyl)-14-(3,4-diisocyanophenyl)-5,10,15-triphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),3,7(11),8,13-hexaen-4-yl]benzene-1,2-dicarbonitrile is [C-]#[N+]c1cc(-c2nc3c4c(nc(-c5ccc(C#N)c(C#N)c5)n4-c4ccccc4)c4c(nc(-c5ccc([N+]#[C-])c([N+]#[C-])c5)n4-c4ccccc4)c3n2-c2ccccc2)ccc1C#N.
What is the InChIKey of 4-[9-(4-cyano-3-isocyanophenyl)-14-(3,4-diisocyanophenyl)-5,10,15-triphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),3,7(11),8,13-hexaen-4-yl]benzene-1,2-dicarbonitrile?
The InChIKey is JUZNQFNNAQLRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H24N12/c1-55-40-24-23-33(27-42(40)57-3)51-60-45-47(63(51)39-17-11-6-12-18-39)43-46(61(37-13-7-4-8-14-37)49(58-43)31-19-21-34(28-52)36(25-31)30-54)44-48(45)62(38-15-9-5-10-16-38)50(59-44)32-20-22-35(29-53)41(26-32)56-2/h4-27H.
What are the key properties of 4-[9-(4-cyano-3-isocyanophenyl)-14-(3,4-diisocyanophenyl)-5,10,15-triphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),3,7(11),8,13-hexaen-4-yl]benzene-1,2-dicarbonitrile?
4-[9-(4-cyano-3-isocyanophenyl)-14-(3,4-diisocyanophenyl)-5,10,15-triphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),3,7(11),8,13-hexaen-4-yl]benzene-1,2-dicarbonitrile has a molecular weight of 804.84 g/mol, XLogP of 11.97, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(4-cyano-3-isocyanophenyl)-14-(3,4-diisocyanophenyl)-5,10,15-triphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),3,7(11),8,13-hexaen-4-yl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 159031962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).