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

C61H33N5O — CID 176850111

IUPAC4-(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
SMILES[C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3c(-c4cccc5c4oc4ccccc45)cccc32)c(-c2ccccc2)c1-n1c2cccc3c4cccnc4c4cccc1c4c32
InChIInChI=1S/C61H33N5O/c1-63-58-52(36-17-4-2-5-18-36)46(35-62)59(65-47-29-10-8-22-44(47)54-40(24-14-30-48(54)65)43-26-12-25-42-38-21-9-11-33-51(38)67-61(42)43)53(37-19-6-3-7-20-37)60(58)66-49-31-13-23-39-41-28-16-34-64-57(41)45-27-15-32-50(66)56(45)55(39)49/h2-34H
InChIKeySUAPLMKCAFDWSX-UHFFFAOYSA-N
MW851.97 g/mol
LogP16.34
Rot. Bonds5

About 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

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 (PubChem CID 176850111) has the molecular formula C61H33N5O and a molecular weight of 851.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID176850111
Molecular FormulaC61H33N5O
Molecular Weight851.97 g/mol
Exact Mass851.27
IUPAC Name4-(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
SMILES[C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3c(-c4cccc5c4oc4ccccc45)cccc32)c(-c2ccccc2)c1-n1c2cccc3c4cccnc4c4cccc1c4c32
InChIInChI=1S/C61H33N5O/c1-63-58-52(36-17-4-2-5-18-36)46(35-62)59(65-47-29-10-8-22-44(47)54-40(24-14-30-48(54)65)43-26-12-25-42-38-21-9-11-33-51(38)67-61(42)43)53(37-19-6-3-7-20-37)60(58)66-49-31-13-23-39-41-28-16-34-64-57(41)45-27-15-32-50(66)56(45)55(39)49/h2-34H
InChIKeySUAPLMKCAFDWSX-UHFFFAOYSA-N
XLogP16.34
TPSA64.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.97
LogP ≤ 516.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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)-5-isocyano-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-3,6-diphenylbenzonitrile
CID 176850334
4-(4-dibenzofuran-4-ylcarbazol-9-yl)-3-isocyano-2,5-diphenyl-6-(10-phenyl-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),19,21,23,26-dodecaen-15-yl)benzonitrile
CID 172519022
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-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyano-3,6-diphenylbenzonitrile
CID 176850513
2-([1]benzothiolo[3,2-a]carbazol-12-yl)-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)-5-isocyano-3,6-diphenylbenzonitrile
CID 176850121
5-isocyano-2-(4-oxa-18-thia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaen-15-yl)-3,6-diphenyl-4-(7,10,19-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 176850102
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
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)-2,6-bis(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)-3,5-diphenylbenzonitrile
CID 176850394
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
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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3c(-c4cccc5c4oc4ccccc45)cccc32)c(-c2ccccc2)c1-n1c2cccc3c4cccnc4c4cccc1c4c32.
What is the InChIKey of 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?
The InChIKey is SUAPLMKCAFDWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H33N5O/c1-63-58-52(36-17-4-2-5-18-36)46(35-62)59(65-47-29-10-8-22-44(47)54-40(24-14-30-48(54)65)43-26-12-25-42-38-21-9-11-33-51(38)67-61(42)43)53(37-19-6-3-7-20-37)60(58)66-49-31-13-23-39-41-28-16-34-64-57(41)45-27-15-32-50(66)56(45)55(39)49/h2-34H.
What are the key properties of 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?
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 has a molecular weight of 851.97 g/mol, XLogP of 16.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176850111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).