5-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile;5-benzo[c]carbazol-7-yl-2-(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile;5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-2-yl)benzo[c]carbazol-7-yl]benzonitrile

C166H94N14S — CID 159669911

IUPAC5-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile;5-benzo[c]carbazol-7-yl-2-(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile;5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-2-yl)benzo[c]carbazol-7-yl]benzonitrile
SMILES[C-]#[N+]c1cc(-n2c3ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccccc2c2c3ccccc3ccc21.[C-]#[N+]c1cc(-n2c3ccc(-c4ccc5sc6ccccc6c5c4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccccc2c2c3ccccc3ccc21.[C-]#[N+]c1cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccccc2c2c3ccccc3c3ccccc3c21
InChIInChI=1S/C58H33N5.C56H33N5.C52H28N4S/c1-60-48-34-54(40(35-59)33-56(48)63-50-22-12-10-20-46(50)57-42-17-7-5-13-36(42)24-29-52(57)63)62-51-28-26-38(31-47(51)58-43-18-8-6-14-37(43)25-30-53(58)62)39-23-27-45-44-19-9-11-21-49(44)61(55(45)32-39)41-15-3-2-4-16-41;1-58-48-34-52(37(35-57)32-53(48)61-49-27-15-14-26-46(49)55-44-24-12-10-22-42(44)43-23-11-13-25-45(43)56(55)61)60-50-31-29-40(59(38-17-4-2-5-18-38)39-19-6-3-7-20-39)33-47(50)54-41-21-9-8-16-36(41)28-30-51(54)60;1-54-42-29-47(35(30-53)28-48(42)56-43-16-8-6-15-39(43)51-36-12-4-2-10-31(36)18-23-45(51)56)55-44-22-20-33(27-41(44)52-37-13-5-3-11-32(37)19-24-46(52)55)34-21-25-50-40(26-34)38-14-7-9-17-49(38)57-50/h2-34H;2-34H;2-29H
InChIKeyMTWGEVDMBCCKFP-UHFFFAOYSA-N
MW2316.74 g/mol
LogP45.25
Rot. Bonds12

About 5-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile;5-benzo[c]carbazol-7-yl-2-(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile;5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-2-yl)benzo[c]carbazol-7-yl]benzonitrile

5-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile;5-benzo[c]carbazol-7-yl-2-(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile;5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-2-yl)benzo[c]carbazol-7-yl]benzonitrile (PubChem CID 159669911) has the molecular formula C166H94N14S and a molecular weight of 2316.74 g/mol. Its IUPAC name is 5-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile;5-benzo[c]carbazol-7-yl-2-(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile;5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-2-yl)benzo[c]carbazol-7-yl]benzonitrile.

Molecular Properties

Compound Name5-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile;5-benzo[c]carbazol-7-yl-2-(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile;5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-2-yl)benzo[c]carbazol-7-yl]benzonitrile
PubChem CID159669911
Molecular FormulaC166H94N14S
Molecular Weight2316.74 g/mol
Exact Mass2314.75
IUPAC Name5-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile;5-benzo[c]carbazol-7-yl-2-(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile;5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-2-yl)benzo[c]carbazol-7-yl]benzonitrile
SMILES[C-]#[N+]c1cc(-n2c3ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccccc2c2c3ccccc3ccc21.[C-]#[N+]c1cc(-n2c3ccc(-c4ccc5sc6ccccc6c5c4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccccc2c2c3ccccc3ccc21.[C-]#[N+]c1cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccccc2c2c3ccccc3c3ccccc3c21
InChIInChI=1S/C58H33N5.C56H33N5.C52H28N4S/c1-60-48-34-54(40(35-59)33-56(48)63-50-22-12-10-20-46(50)57-42-17-7-5-13-36(42)24-29-52(57)63)62-51-28-26-38(31-47(51)58-43-18-8-6-14-37(43)25-30-53(58)62)39-23-27-45-44-19-9-11-21-49(44)61(55(45)32-39)41-15-3-2-4-16-41;1-58-48-34-52(37(35-57)32-53(48)61-49-27-15-14-26-46(49)55-44-24-12-10-22-42(44)43-23-11-13-25-45(43)56(55)61)60-50-31-29-40(59(38-17-4-2-5-18-38)39-19-6-3-7-20-39)33-47(50)54-41-21-9-8-16-36(41)28-30-51(54)60;1-54-42-29-47(35(30-53)28-48(42)56-43-16-8-6-15-39(43)51-36-12-4-2-10-31(36)18-23-45(51)56)55-44-22-20-33(27-41(44)52-37-13-5-3-11-32(37)19-24-46(52)55)34-21-25-50-40(26-34)38-14-7-9-17-49(38)57-50/h2-34H;2-34H;2-29H
InChIKeyMTWGEVDMBCCKFP-UHFFFAOYSA-N
XLogP45.25
TPSA122.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms181
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002316.74
LogP ≤ 545.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile;5-benzo[c]carbazol-7-yl-2-(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile;5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-2-yl)benzo[c]carbazol-7-yl]benzonitrile with MolForge

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Related Compounds

4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-5-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 153462523
5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile
CID 153462620
2,5-bis(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile
CID 153462253
5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-3-yl)benzo[c]carbazol-7-yl]benzonitrile
CID 153462349
5-carbazol-9-yl-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile
CID 153462687
2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-5-(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 121328730
5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile
CID 158697678
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
4-benzo[c]carbazol-7-yl-5-isocyano-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 153462299
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-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)benzonitrile;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;4-isocyano-2,5-bis(12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaen-22-yl)benzonitrile;4-isocyano-2,5-bis(12-thia-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzonitrile
CID 161262791
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

Frequently Asked Questions

What is the IUPAC name of 5-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile;5-benzo[c]carbazol-7-yl-2-(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile;5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-2-yl)benzo[c]carbazol-7-yl]benzonitrile?
The IUPAC name of 5-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile;5-benzo[c]carbazol-7-yl-2-(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile;5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-2-yl)benzo[c]carbazol-7-yl]benzonitrile (CID 159669911) is 5-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile;5-benzo[c]carbazol-7-yl-2-(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile;5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-2-yl)benzo[c]carbazol-7-yl]benzonitrile.
What is the SMILES notation for 5-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile;5-benzo[c]carbazol-7-yl-2-(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile;5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-2-yl)benzo[c]carbazol-7-yl]benzonitrile?
The canonical SMILES for 5-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile;5-benzo[c]carbazol-7-yl-2-(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile;5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-2-yl)benzo[c]carbazol-7-yl]benzonitrile is [C-]#[N+]c1cc(-n2c3ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccccc2c2c3ccccc3ccc21.[C-]#[N+]c1cc(-n2c3ccc(-c4ccc5sc6ccccc6c5c4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccccc2c2c3ccccc3ccc21.[C-]#[N+]c1cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccccc2c2c3ccccc3c3ccccc3c21.
What is the InChIKey of 5-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile;5-benzo[c]carbazol-7-yl-2-(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile;5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-2-yl)benzo[c]carbazol-7-yl]benzonitrile?
The InChIKey is MTWGEVDMBCCKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H33N5.C56H33N5.C52H28N4S/c1-60-48-34-54(40(35-59)33-56(48)63-50-22-12-10-20-46(50)57-42-17-7-5-13-36(42)24-29-52(57)63)62-51-28-26-38(31-47(51)58-43-18-8-6-14-37(43)25-30-53(58)62)39-23-27-45-44-19-9-11-21-49(44)61(55(45)32-39)41-15-3-2-4-16-41;1-58-48-34-52(37(35-57)32-53(48)61-49-27-15-14-26-46(49)55-44-24-12-10-22-42(44)43-23-11-13-25-45(43)56(55)61)60-50-31-29-40(59(38-17-4-2-5-18-38)39-19-6-3-7-20-39)33-47(50)54-41-21-9-8-16-36(41)28-30-51(54)60;1-54-42-29-47(35(30-53)28-48(42)56-43-16-8-6-15-39(43)51-36-12-4-2-10-31(36)18-23-45(51)56)55-44-22-20-33(27-41(44)52-37-13-5-3-11-32(37)19-24-46(52)55)34-21-25-50-40(26-34)38-14-7-9-17-49(38)57-50/h2-34H;2-34H;2-29H.
What are the key properties of 5-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile;5-benzo[c]carbazol-7-yl-2-(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile;5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-2-yl)benzo[c]carbazol-7-yl]benzonitrile?
5-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile;5-benzo[c]carbazol-7-yl-2-(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile;5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-2-yl)benzo[c]carbazol-7-yl]benzonitrile has a molecular weight of 2316.74 g/mol, XLogP of 45.25, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzonitrile;5-benzo[c]carbazol-7-yl-2-(10-dibenzothiophen-2-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile;5-benzo[c]carbazol-7-yl-4-isocyano-2-[10-(9-phenylcarbazol-2-yl)benzo[c]carbazol-7-yl]benzonitrile is sourced from PubChem (CID 159669911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).