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

C52H26N4 — CID 123455074

IUPAC2,5-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
SMILES[C-]#[N+]c1cc(-n2c3ccccc3c3cc4c5c(cccc5c32)-c2ccccc2-4)c(C#N)cc1-n1c2ccccc2c2cc3c4c(cccc4c21)-c1ccccc1-3
InChIInChI=1S/C52H26N4/c1-54-44-27-47(55-45-22-8-6-16-34(45)42-25-40-32-14-4-2-12-30(32)36-18-10-20-38(49(36)40)51(42)55)29(28-53)24-48(44)56-46-23-9-7-17-35(46)43-26-41-33-15-5-3-13-31(33)37-19-11-21-39(50(37)41)52(43)56/h2-27H
InChIKeyIHWDOBCNSXSFOF-UHFFFAOYSA-N
MW706.81 g/mol
LogP13.90
Rot. Bonds2

About 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

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 (PubChem CID 123455074) has the molecular formula C52H26N4 and a molecular weight of 706.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,5-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
PubChem CID123455074
Molecular FormulaC52H26N4
Molecular Weight706.81 g/mol
Exact Mass706.22
IUPAC Name2,5-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
SMILES[C-]#[N+]c1cc(-n2c3ccccc3c3cc4c5c(cccc5c32)-c2ccccc2-4)c(C#N)cc1-n1c2ccccc2c2cc3c4c(cccc4c21)-c1ccccc1-3
InChIInChI=1S/C52H26N4/c1-54-44-27-47(55-45-22-8-6-16-34(45)42-25-40-32-14-4-2-12-30(32)36-18-10-20-38(49(36)40)51(42)55)29(28-53)24-48(44)56-46-23-9-7-17-35(46)43-26-41-33-15-5-3-13-31(33)37-19-11-21-39(50(37)41)52(43)56/h2-27H
InChIKeyIHWDOBCNSXSFOF-UHFFFAOYSA-N
XLogP13.90
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.81
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
2,5-bis(23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaen-23-yl)-4-isocyanobenzonitrile
CID 153462054
4-benzo[b]carbazol-5-yl-2-carbazol-9-yl-5-isocyanobenzonitrile
CID 153462231
2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462380
4-isocyano-2,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 153461944
3-(3,5-diisocyanophenyl)-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-undecaene
CID 153462698
2,5-bis(4-carbazol-9-yl-11-phenylindolo[3,2-b]carbazol-5-yl)-4-isocyanobenzonitrile
CID 153461983
4-isocyano-2,5-bis(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile
CID 153461867
2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462196
2-carbazol-9-yl-5-(15,15-dimethyl-19-phenyl-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-11-yl)-4-isocyanobenzonitrile
CID 153461865
2-carbazol-9-yl-4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile
CID 155603483
5-(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)-2-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile;5-(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)-2-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile;5-(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-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile;5-(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-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile;5-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile;5-benzo[c]carbazol-7-yl-2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile;5-benzo[c]carbazol-7-yl-2-(18-carbazol-9-yl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)-4-isocyanobenzonitrile;5-benzo[c]carbazol-7-yl-4-isocyano-2-[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile
CID 159470160

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1cc(-n2c3ccccc3c3cc4c5c(cccc5c32)-c2ccccc2-4)c(C#N)cc1-n1c2ccccc2c2cc3c4c(cccc4c21)-c1ccccc1-3.
What is the InChIKey of 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?
The InChIKey is IHWDOBCNSXSFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H26N4/c1-54-44-27-47(55-45-22-8-6-16-34(45)42-25-40-32-14-4-2-12-30(32)36-18-10-20-38(49(36)40)51(42)55)29(28-53)24-48(44)56-46-23-9-7-17-35(46)43-26-41-33-15-5-3-13-31(33)37-19-11-21-39(50(37)41)52(43)56/h2-27H.
What are the key properties of 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?
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 has a molecular weight of 706.81 g/mol, XLogP of 13.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123455074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).