4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenylbenzonitrile

C56H30N4O — CID 176850202

IUPAC4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenylbenzonitrile
SMILES[C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(-c2ccccc2)c1-n1c2cccc3c4ccccc4c4cccc1c4c32
InChIInChI=1S/C56H30N4O/c1-58-53-48(33-16-4-2-5-17-33)42(32-57)55(60-43-26-12-10-22-37(43)40-30-31-47-52(54(40)60)41-23-11-13-29-46(41)61-47)49(34-18-6-3-7-19-34)56(53)59-44-27-14-24-38-35-20-8-9-21-36(35)39-25-15-28-45(59)51(39)50(38)44/h2-31H
InChIKeyBNBRKWJIQMMBJL-UHFFFAOYSA-N
MW774.88 g/mol
LogP15.28
Rot. Bonds4

About 4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenylbenzonitrile

4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenylbenzonitrile (PubChem CID 176850202) has the molecular formula C56H30N4O and a molecular weight of 774.88 g/mol. Its IUPAC name is 4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenylbenzonitrile.

Molecular Properties

Compound Name4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenylbenzonitrile
PubChem CID176850202
Molecular FormulaC56H30N4O
Molecular Weight774.88 g/mol
Exact Mass774.24
IUPAC Name4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenylbenzonitrile
SMILES[C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(-c2ccccc2)c1-n1c2cccc3c4ccccc4c4cccc1c4c32
InChIInChI=1S/C56H30N4O/c1-58-53-48(33-16-4-2-5-17-33)42(32-57)55(60-43-26-12-10-22-37(43)40-30-31-47-52(54(40)60)41-23-11-13-29-46(41)61-47)49(34-18-6-3-7-19-34)56(53)59-44-27-14-24-38-35-20-8-9-21-36(35)39-25-15-28-45(59)51(39)50(38)44/h2-31H
InChIKeyBNBRKWJIQMMBJL-UHFFFAOYSA-N
XLogP15.28
TPSA51.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.88
LogP ≤ 515.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenylbenzonitrile with MolForge

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Related Compounds

2-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-5-isocyano-3,6-diphenylbenzonitrile
CID 176850577
4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-5-isocyano-2-(24-oxa-12-thia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaen-15-yl)-3,6-diphenylbenzonitrile
CID 176850437
4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2-(2-dibenzofuran-1-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile
CID 176850263
4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyano-3,6-diphenylbenzonitrile
CID 176850513
4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-5-isocyano-2-(10-oxa-18-thia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17(25),19,21,23,26-dodecaen-15-yl)-3,6-diphenylbenzonitrile
CID 176850369
4-(3,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(3-dibenzofuran-1-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile
CID 176850127
2,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-6-phenylbenzene-1,3-dicarbonitrile
CID 167208960
2-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyano-3,6-diphenyl-4-(2,15,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile
CID 176850353
4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-3-isocyano-2,5-diphenyl-6-(4-phenyl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
CID 172519449
2-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3,6-diphenyl-4-(2,3,4-trideuterio-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile
CID 176850007
2-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyano-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile
CID 176850452
4-(4-dibenzofuran-2-ylcarbazol-9-yl)-2-(8,22-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19(24),20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile
CID 172519218

Frequently Asked Questions

What is the IUPAC name of 4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenylbenzonitrile?
The IUPAC name of 4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenylbenzonitrile (CID 176850202) is 4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenylbenzonitrile.
What is the SMILES notation for 4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenylbenzonitrile?
The canonical SMILES for 4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenylbenzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(-c2ccccc2)c1-n1c2cccc3c4ccccc4c4cccc1c4c32.
What is the InChIKey of 4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenylbenzonitrile?
The InChIKey is BNBRKWJIQMMBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H30N4O/c1-58-53-48(33-16-4-2-5-17-33)42(32-57)55(60-43-26-12-10-22-37(43)40-30-31-47-52(54(40)60)41-23-11-13-29-46(41)61-47)49(34-18-6-3-7-19-34)56(53)59-44-27-14-24-38-35-20-8-9-21-36(35)39-25-15-28-45(59)51(39)50(38)44/h2-31H.
What are the key properties of 4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenylbenzonitrile?
4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenylbenzonitrile has a molecular weight of 774.88 g/mol, XLogP of 15.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenylbenzonitrile is sourced from PubChem (CID 176850202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).