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

C56H33N5 — CID 153462451

IUPAC5-(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
SMILES[C-]#[N+]c1cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccc3ccccc3c2c2c3ccccc3ccc21
InChIInChI=1S/C56H33N5/c1-58-47-34-52(39(35-57)32-53(47)61-50-29-25-37-15-9-12-22-44(37)55(50)56-45-23-13-10-16-38(45)26-30-51(56)61)60-48-31-27-42(59(40-17-4-2-5-18-40)41-19-6-3-7-20-41)33-46(48)54-43-21-11-8-14-36(43)24-28-49(54)60/h2-34H
InChIKeyQOYKCSYRKODCHP-UHFFFAOYSA-N
MW775.92 g/mol
LogP15.23
Rot. Bonds5

About 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-(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 (PubChem CID 153462451) has the molecular formula C56H33N5 and a molecular weight of 775.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID153462451
Molecular FormulaC56H33N5
Molecular Weight775.92 g/mol
Exact Mass775.27
IUPAC Name5-(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
SMILES[C-]#[N+]c1cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccc3ccccc3c2c2c3ccccc3ccc21
InChIInChI=1S/C56H33N5/c1-58-47-34-52(39(35-57)32-53(47)61-50-29-25-37-15-9-12-22-44(37)55(50)56-45-23-13-10-16-38(45)26-30-51(56)61)60-48-31-27-42(59(40-17-4-2-5-18-40)41-19-6-3-7-20-41)33-46(48)54-43-21-11-8-14-36(43)24-28-49(54)60/h2-34H
InChIKeyQOYKCSYRKODCHP-UHFFFAOYSA-N
XLogP15.23
TPSA41.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.92
LogP ≤ 515.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

5-carbazol-9-yl-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile
CID 153462687
4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-5-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 153462523
4-isocyano-5-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-2-[2-(N-phenylanilino)-12H-indeno[1,2-c]carbazol-5-yl]benzonitrile
CID 155657133
4-carbazol-9-yl-6-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzene-1,3-dicarbonitrile
CID 121307484
2,5-bis(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile;2,5-bis(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile;4-isocyano-2,5-bis[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile;4-isocyano-2,5-bis[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile
CID 158176115
2,4-bis(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)-5-isocyanobenzonitrile
CID 153462249
5-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile
CID 153462131
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
5-isocyano-2,4-bis(10-phenylbenzo[c]carbazol-7-yl)benzonitrile
CID 153462263
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-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzene-1,3-dicarbonitrile
CID 121324500
5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-3-yl)benzo[c]carbazol-7-yl]benzonitrile
CID 153462349

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 153462451) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccc3ccccc3c2c2c3ccccc3ccc21.
What is the InChIKey of 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?
The InChIKey is QOYKCSYRKODCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33N5/c1-58-47-34-52(39(35-57)32-53(47)61-50-29-25-37-15-9-12-22-44(37)55(50)56-45-23-13-10-16-38(45)26-30-51(56)61)60-48-31-27-42(59(40-17-4-2-5-18-40)41-19-6-3-7-20-41)33-46(48)54-43-21-11-8-14-36(43)24-28-49(54)60/h2-34H.
What are the key properties of 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-(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 has a molecular weight of 775.92 g/mol, XLogP of 15.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153462451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).