2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile

C54H24N6 — CID 153462043

IUPAC2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3c4cccc5c4c(cc32)-c2ccccc2-5)c(C#N)c([N+]#[C-])c1-n1c2ccccc2c2c3cccc4c3c(cc21)-c1ccccc1-4
InChIInChI=1S/C54H24N6/c1-57-51-41(27-55)53(59-43-23-9-7-17-35(43)49-37-21-11-19-33-29-13-3-5-15-31(29)39(47(33)37)25-45(49)59)42(28-56)52(58-2)54(51)60-44-24-10-8-18-36(44)50-38-22-12-20-34-30-14-4-6-16-32(30)40(48(34)38)26-46(50)60/h3-26H
InChIKeyVCLIMXOUDYAKHB-UHFFFAOYSA-N
MW756.83 g/mol
LogP14.33
Rot. Bonds2

About 2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile

2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile (PubChem CID 153462043) has the molecular formula C54H24N6 and a molecular weight of 756.83 g/mol. Its IUPAC name is 2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile
PubChem CID153462043
Molecular FormulaC54H24N6
Molecular Weight756.83 g/mol
Exact Mass756.21
IUPAC Name2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3c4cccc5c4c(cc32)-c2ccccc2-5)c(C#N)c([N+]#[C-])c1-n1c2ccccc2c2c3cccc4c3c(cc21)-c1ccccc1-4
InChIInChI=1S/C54H24N6/c1-57-51-41(27-55)53(59-43-23-9-7-17-35(43)49-37-21-11-19-33-29-13-3-5-15-31(29)39(47(33)37)25-45(49)59)42(28-56)52(58-2)54(51)60-44-24-10-8-18-36(44)50-38-22-12-20-34-30-14-4-6-16-32(30)40(48(34)38)26-46(50)60/h3-26H
InChIKeyVCLIMXOUDYAKHB-UHFFFAOYSA-N
XLogP14.33
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.83
LogP ≤ 514.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile with MolForge

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Related Compounds

2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile;2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile;4,6-diisocyano-2,5-bis[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzene-1,3-dicarbonitrile
CID 158661639
2,5-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)-4-isocyanobenzonitrile
CID 123455074
3,4,5-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-6-isocyanobenzonitrile
CID 156680284
2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile
CID 146739965
2,5-di(carbazol-9-yl)-6-isocyano-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile;4,5-di(carbazol-9-yl)-2-isocyano-3,6-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile
CID 163788156
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
5-dibenzofuran-4-yl-2-isocyano-3,4,6-tris(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile
CID 166057185
3,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,5-di(carbazol-9-yl)-6-isocyanobenzonitrile
CID 156680049
2,3,4-tri(carbazol-9-yl)-5-isocyano-6-methylbenzonitrile
CID 162506202
2-([1]benzofuro[2,3-b]carbazol-7-yl)-3,4,5-tri(carbazol-9-yl)-6-isocyanobenzonitrile
CID 156680348
3,4-di(carbazol-9-yl)-2,5-bis(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-6-isocyanobenzonitrile
CID 156680337
4,5-di(carbazol-9-yl)-2-isocyano-3,6-diphenylbenzonitrile
CID 170652188

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile?
The IUPAC name of 2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile (CID 153462043) is 2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile?
The canonical SMILES for 2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile is [C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3c4cccc5c4c(cc32)-c2ccccc2-5)c(C#N)c([N+]#[C-])c1-n1c2ccccc2c2c3cccc4c3c(cc21)-c1ccccc1-4.
What is the InChIKey of 2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile?
The InChIKey is VCLIMXOUDYAKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H24N6/c1-57-51-41(27-55)53(59-43-23-9-7-17-35(43)49-37-21-11-19-33-29-13-3-5-15-31(29)39(47(33)37)25-45(49)59)42(28-56)52(58-2)54(51)60-44-24-10-8-18-36(44)50-38-22-12-20-34-30-14-4-6-16-32(30)40(48(34)38)26-46(50)60/h3-26H.
What are the key properties of 2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile?
2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile has a molecular weight of 756.83 g/mol, XLogP of 14.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 153462043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).