5-isocyano-2,4-bis(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)-3,6-bis(3-phenylcarbazol-9-yl)benzonitrile

C80H44N6O2 — CID 156680360

IUPAC5-isocyano-2,4-bis(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)-3,6-bis(3-phenylcarbazol-9-yl)benzonitrile
SMILES[C-]#[N+]c1c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(C#N)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c1-n1c2ccccc2c2c3c(ccc21)oc1ccccc13
InChIInChI=1S/C80H44N6O2/c1-82-76-77(83-60-30-14-8-24-51(60)57-44-49(36-38-64(57)83)47-20-4-2-5-21-47)59(46-81)78(85-62-32-16-10-26-53(62)72-66(85)40-42-70-74(72)55-28-12-18-34-68(55)87-70)80(84-61-31-15-9-25-52(61)58-45-50(37-39-65(58)84)48-22-6-3-7-23-48)79(76)86-63-33-17-11-27-54(63)73-67(86)41-43-71-75(73)56-29-13-19-35-69(56)88-71/h2-45H
InChIKeyKOMATMRNHGMUQA-UHFFFAOYSA-N
MW1121.27 g/mol
LogP21.63
Rot. Bonds6

About 5-isocyano-2,4-bis(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)-3,6-bis(3-phenylcarbazol-9-yl)benzonitrile

5-isocyano-2,4-bis(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)-3,6-bis(3-phenylcarbazol-9-yl)benzonitrile (PubChem CID 156680360) has the molecular formula C80H44N6O2 and a molecular weight of 1121.27 g/mol. Its IUPAC name is 5-isocyano-2,4-bis(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)-3,6-bis(3-phenylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name5-isocyano-2,4-bis(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)-3,6-bis(3-phenylcarbazol-9-yl)benzonitrile
PubChem CID156680360
Molecular FormulaC80H44N6O2
Molecular Weight1121.27 g/mol
Exact Mass1120.35
IUPAC Name5-isocyano-2,4-bis(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)-3,6-bis(3-phenylcarbazol-9-yl)benzonitrile
SMILES[C-]#[N+]c1c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(C#N)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c1-n1c2ccccc2c2c3c(ccc21)oc1ccccc13
InChIInChI=1S/C80H44N6O2/c1-82-76-77(83-60-30-14-8-24-51(60)57-44-49(36-38-64(57)83)47-20-4-2-5-21-47)59(46-81)78(85-62-32-16-10-26-53(62)72-66(85)40-42-70-74(72)55-28-12-18-34-68(55)87-70)80(84-61-31-15-9-25-52(61)58-45-50(37-39-65(58)84)48-22-6-3-7-23-48)79(76)86-63-33-17-11-27-54(63)73-67(86)41-43-71-75(73)56-29-13-19-35-69(56)88-71/h2-45H
InChIKeyKOMATMRNHGMUQA-UHFFFAOYSA-N
XLogP21.63
TPSA74.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.27
LogP ≤ 521.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-isocyano-2,4-bis(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)-3,6-bis(3-phenylcarbazol-9-yl)benzonitrile with MolForge

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Related Compounds

2,4-di(carbazol-9-yl)-5-isocyano-3,6-bis(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile
CID 156680162
2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3,6-bis(3,6-dimethylcarbazol-9-yl)-5-isocyanobenzonitrile
CID 156680373
2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
CID 156680410
2,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-4,6-di(carbazol-9-yl)-3-isocyanobenzonitrile
CID 156680149
2-([1]benzofuro[3,2-b]carbazol-11-yl)-4,5,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile
CID 156680200
2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167015442
2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile
CID 146739965
2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanobenzonitrile
CID 156680198
2,4,6-tri(carbazol-9-yl)-3-isocyano-5-[10-(2-trimethylsilylphenyl)-[1]benzofuro[3,2-a]carbazol-12-yl]benzonitrile
CID 166567045
2,5-di(carbazol-9-yl)-3-isocyano-4,6-bis(10-methyl-[1]benzofuro[2,3-b]carbazol-7-yl)benzonitrile
CID 156680222
5-(4a,12b-dihydro-[1]benzofuro[2,3-b]carbazol-7-yl)-2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyano-4,6-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 156680102
2,3,4-tris(3,6-diphenylcarbazol-9-yl)dibenzofuran-1-carbonitrile
CID 146563392

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-2,4-bis(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)-3,6-bis(3-phenylcarbazol-9-yl)benzonitrile?
The IUPAC name of 5-isocyano-2,4-bis(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)-3,6-bis(3-phenylcarbazol-9-yl)benzonitrile (CID 156680360) is 5-isocyano-2,4-bis(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)-3,6-bis(3-phenylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 5-isocyano-2,4-bis(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)-3,6-bis(3-phenylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 5-isocyano-2,4-bis(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)-3,6-bis(3-phenylcarbazol-9-yl)benzonitrile is [C-]#[N+]c1c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(C#N)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c1-n1c2ccccc2c2c3c(ccc21)oc1ccccc13.
What is the InChIKey of 5-isocyano-2,4-bis(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)-3,6-bis(3-phenylcarbazol-9-yl)benzonitrile?
The InChIKey is KOMATMRNHGMUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H44N6O2/c1-82-76-77(83-60-30-14-8-24-51(60)57-44-49(36-38-64(57)83)47-20-4-2-5-21-47)59(46-81)78(85-62-32-16-10-26-53(62)72-66(85)40-42-70-74(72)55-28-12-18-34-68(55)87-70)80(84-61-31-15-9-25-52(61)58-45-50(37-39-65(58)84)48-22-6-3-7-23-48)79(76)86-63-33-17-11-27-54(63)73-67(86)41-43-71-75(73)56-29-13-19-35-69(56)88-71/h2-45H.
What are the key properties of 5-isocyano-2,4-bis(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)-3,6-bis(3-phenylcarbazol-9-yl)benzonitrile?
5-isocyano-2,4-bis(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)-3,6-bis(3-phenylcarbazol-9-yl)benzonitrile has a molecular weight of 1121.27 g/mol, XLogP of 21.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-2,4-bis(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)-3,6-bis(3-phenylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 156680360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).