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

C56H30N4 — CID 153462054

IUPAC2,5-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
SMILES[C-]#[N+]c1cc(-n2c3ccccc3c3cc4c5ccccc5c5ccccc5c4cc32)c(C#N)cc1-n1c2ccccc2c2cc3c4ccccc4c4ccccc4c3cc21
InChIInChI=1S/C56H30N4/c1-58-50-31-53(59-51-24-12-10-22-42(51)48-27-44-38-18-6-2-14-34(38)36-16-4-8-20-40(36)46(44)29-54(48)59)33(32-57)26-56(50)60-52-25-13-11-23-43(52)49-28-45-39-19-7-3-15-35(39)37-17-5-9-21-41(37)47(45)30-55(49)60/h2-31H
InChIKeyHNVYMAZXHCINQC-UHFFFAOYSA-N
MW758.88 g/mol
LogP15.22
Rot. Bonds2

About 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

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 (PubChem CID 153462054) has the molecular formula C56H30N4 and a molecular weight of 758.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,5-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
PubChem CID153462054
Molecular FormulaC56H30N4
Molecular Weight758.88 g/mol
Exact Mass758.25
IUPAC Name2,5-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
SMILES[C-]#[N+]c1cc(-n2c3ccccc3c3cc4c5ccccc5c5ccccc5c4cc32)c(C#N)cc1-n1c2ccccc2c2cc3c4ccccc4c4ccccc4c3cc21
InChIInChI=1S/C56H30N4/c1-58-50-31-53(59-51-24-12-10-22-42(51)48-27-44-38-18-6-2-14-34(38)36-16-4-8-20-40(36)46(44)29-54(48)59)33(32-57)26-56(50)60-52-25-13-11-23-43(52)49-28-45-39-19-7-3-15-35(39)37-17-5-9-21-41(37)47(45)30-55(49)60/h2-31H
InChIKeyHNVYMAZXHCINQC-UHFFFAOYSA-N
XLogP15.22
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.88
LogP ≤ 515.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-benzo[b]carbazol-5-yl-2-carbazol-9-yl-5-isocyanobenzonitrile
CID 153462231
2,5-bis(4-carbazol-9-yl-11-phenylindolo[3,2-b]carbazol-5-yl)-4-isocyanobenzonitrile
CID 153461983
4-isocyano-2,5-bis(12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-22-yl)benzonitrile
CID 153462138
4-isocyano-2,5-bis(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)benzonitrile
CID 153462703
2,5-bis(8-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile
CID 153462324
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
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
5-benzo[c]carbazol-7-yl-2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-isocyanobenzonitrile
CID 153461922
2-carbazol-9-yl-5-(19,19-dimethyl-11-phenyl-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)-4-isocyanobenzonitrile
CID 153462626
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-2-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile
CID 162426491
2,5-bis(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-4-isocyanobenzonitrile
CID 153462171
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1cc(-n2c3ccccc3c3cc4c5ccccc5c5ccccc5c4cc32)c(C#N)cc1-n1c2ccccc2c2cc3c4ccccc4c4ccccc4c3cc21.
What is the InChIKey of 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?
The InChIKey is HNVYMAZXHCINQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H30N4/c1-58-50-31-53(59-51-24-12-10-22-42(51)48-27-44-38-18-6-2-14-34(38)36-16-4-8-20-40(36)46(44)29-54(48)59)33(32-57)26-56(50)60-52-25-13-11-23-43(52)49-28-45-39-19-7-3-15-35(39)37-17-5-9-21-41(37)47(45)30-55(49)60/h2-31H.
What are the key properties of 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?
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 has a molecular weight of 758.88 g/mol, XLogP of 15.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153462054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).