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

C54H28N6O — CID 176850353

IUPAC2-([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
SMILES[C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3cc4c(cc32)oc2ccccc24)c(-c2ccccc2)c1-n1c2nccc3c4ccccc4c4ccnc1c4c32
InChIInChI=1S/C54H28N6O/c1-56-50-46(31-14-4-2-5-15-31)41(30-55)51(59-42-22-12-10-20-35(42)39-28-40-36-21-11-13-23-44(36)61-45(40)29-43(39)59)47(32-16-6-3-7-17-32)52(50)60-53-48-37(24-26-57-53)33-18-8-9-19-34(33)38-25-27-58-54(60)49(38)48/h2-29H
InChIKeyHBGIUSMPVQLGDY-UHFFFAOYSA-N
MW776.86 g/mol
LogP14.07
Rot. Bonds4

About 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

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 (PubChem CID 176850353) has the molecular formula C54H28N6O and a molecular weight of 776.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-([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
PubChem CID176850353
Molecular FormulaC54H28N6O
Molecular Weight776.86 g/mol
Exact Mass776.23
IUPAC Name2-([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
SMILES[C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3cc4c(cc32)oc2ccccc24)c(-c2ccccc2)c1-n1c2nccc3c4ccccc4c4ccnc1c4c32
InChIInChI=1S/C54H28N6O/c1-56-50-46(31-14-4-2-5-15-31)41(30-55)51(59-42-22-12-10-20-35(42)39-28-40-36-21-11-13-23-44(36)61-45(40)29-43(39)59)47(32-16-6-3-7-17-32)52(50)60-53-48-37(24-26-57-53)33-18-8-9-19-34(33)38-25-27-58-54(60)49(38)48/h2-29H
InChIKeyHBGIUSMPVQLGDY-UHFFFAOYSA-N
XLogP14.07
TPSA76.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.86
LogP ≤ 514.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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-(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[3,2-a]carbazol-12-yl)-5-isocyano-3,6-diphenylbenzonitrile
CID 176850202
2-([1]benzofuro[2,3-b]carbazol-7-yl)-3,4,5-tri(carbazol-9-yl)-6-isocyanobenzonitrile
CID 156680348
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)-3-isocyano-2,5-diphenyl-6-(9-thia-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)benzonitrile
CID 176850575
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
4-(4,19-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-(2,7-diphenylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile
CID 176850347
5-isocyano-2-(11-oxa-18-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-15-yl)-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 176850480
4-(7,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-2-(4-dibenzofuran-4-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile
CID 176850111
2,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-4,6-di(carbazol-9-yl)-3-isocyanobenzonitrile
CID 156680149

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3cc4c(cc32)oc2ccccc24)c(-c2ccccc2)c1-n1c2nccc3c4ccccc4c4ccnc1c4c32.
What is the InChIKey of 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?
The InChIKey is HBGIUSMPVQLGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H28N6O/c1-56-50-46(31-14-4-2-5-15-31)41(30-55)51(59-42-22-12-10-20-35(42)39-28-40-36-21-11-13-23-44(36)61-45(40)29-43(39)59)47(32-16-6-3-7-17-32)52(50)60-53-48-37(24-26-57-53)33-18-8-9-19-34(33)38-25-27-58-54(60)49(38)48/h2-29H.
What are the key properties of 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?
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 has a molecular weight of 776.86 g/mol, XLogP of 14.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176850353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).