4-[6-[14-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-2-pyridinyl]pyridine-2-carbonitrile

C42H22N6O — CID 118398220

IUPAC4-[6-[14-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-2-pyridinyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(-c2cccc(-c3c4ccccc4c(-c4cccc(-c5ccnc(C#N)c5)n4)c4cc5c(cc34)oc3ccccc35)n2)ccn1
InChIInChI=1S/C42H22N6O/c43-23-27-19-25(15-17-45-27)35-10-5-12-37(47-35)41-30-8-1-2-9-31(30)42(38-13-6-11-36(48-38)26-16-18-46-28(20-26)24-44)34-22-40-32(21-33(34)41)29-7-3-4-14-39(29)49-40/h1-22H
InChIKeyUITNIEDDOITWCB-UHFFFAOYSA-N
MW626.68 g/mol
LogP9.88
Rot. Bonds4

About 4-[6-[14-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-2-pyridinyl]pyridine-2-carbonitrile

4-[6-[14-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-2-pyridinyl]pyridine-2-carbonitrile (PubChem CID 118398220) has the molecular formula C42H22N6O and a molecular weight of 626.68 g/mol. Its IUPAC name is 4-[6-[14-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-2-pyridinyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[6-[14-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-2-pyridinyl]pyridine-2-carbonitrile
PubChem CID118398220
Molecular FormulaC42H22N6O
Molecular Weight626.68 g/mol
Exact Mass626.19
IUPAC Name4-[6-[14-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-2-pyridinyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(-c2cccc(-c3c4ccccc4c(-c4cccc(-c5ccnc(C#N)c5)n4)c4cc5c(cc34)oc3ccccc35)n2)ccn1
InChIInChI=1S/C42H22N6O/c43-23-27-19-25(15-17-45-27)35-10-5-12-37(47-35)41-30-8-1-2-9-31(30)42(38-13-6-11-36(48-38)26-16-18-46-28(20-26)24-44)34-22-40-32(21-33(34)41)29-7-3-4-14-39(29)49-40/h1-22H
InChIKeyUITNIEDDOITWCB-UHFFFAOYSA-N
XLogP9.88
TPSA112.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.68
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-[6-[14-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-2-pyridinyl]pyridine-2-carbonitrile with MolForge

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Related Compounds

4-[6-[10-[10-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]anthracen-9-yl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile
CID 126542258
4-[4-[21-[4-(2-isocyano-4-pyridinyl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]phenyl]pyridine-2-carbonitrile
CID 140769307
4-[6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-2-pyridinyl]pyridine-2-carbonitrile
CID 118397204
4-[6-[9-[6-(2-isocyano-4-pyridinyl)-2-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-2-carbonitrile
CID 140769007
4-(8-phenyldibenzofuran-2-yl)pyridine-2-carbonitrile
CID 118397912
4-[10-[10-(2-cyano-4-pyridinyl)anthracen-9-yl]anthracen-9-yl]pyridine-2-carbonitrile
CID 118397821
4-[3-(12-phenyltetracen-5-yl)phenyl]pyridine-2-carbonitrile
CID 118397252
4-[6-[6-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]-9-phenylcarbazol-3-yl]-2-pyridinyl]pyridine-2-carbonitrile
CID 118397715
2,4-di(dibenzofuran-2-yl)pyrimidine
CID 121340967
4-[3-[2-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]phenyl]pyridine-2-carbonitrile;2-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]pyridine-4-carbonitrile;6-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]pyridine-2-carbonitrile;6-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]pyridine-3-carbonitrile
CID 159603986
4-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]pyridine-2-carbonitrile
CID 118397235
4-(6-naphtho[2,1-b][1]benzofuran-9-yl-2-pyridinyl)pyridine-2-carbonitrile;2-(5-phenylnaphtho[2,1-b][1]benzofuran-9-yl)pyridine-4-carbonitrile;4-(5-phenylnaphtho[2,1-b][1]benzofuran-9-yl)pyridine-2-carbonitrile;5-(5-phenylnaphtho[2,1-b][1]benzofuran-9-yl)pyridine-3-carbonitrile
CID 158486863

Frequently Asked Questions

What is the IUPAC name of 4-[6-[14-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-2-pyridinyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[6-[14-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-2-pyridinyl]pyridine-2-carbonitrile (CID 118398220) is 4-[6-[14-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-2-pyridinyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[6-[14-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-2-pyridinyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[6-[14-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-2-pyridinyl]pyridine-2-carbonitrile is N#Cc1cc(-c2cccc(-c3c4ccccc4c(-c4cccc(-c5ccnc(C#N)c5)n4)c4cc5c(cc34)oc3ccccc35)n2)ccn1.
What is the InChIKey of 4-[6-[14-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-2-pyridinyl]pyridine-2-carbonitrile?
The InChIKey is UITNIEDDOITWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22N6O/c43-23-27-19-25(15-17-45-27)35-10-5-12-37(47-35)41-30-8-1-2-9-31(30)42(38-13-6-11-36(48-38)26-16-18-46-28(20-26)24-44)34-22-40-32(21-33(34)41)29-7-3-4-14-39(29)49-40/h1-22H.
What are the key properties of 4-[6-[14-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-2-pyridinyl]pyridine-2-carbonitrile?
4-[6-[14-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-2-pyridinyl]pyridine-2-carbonitrile has a molecular weight of 626.68 g/mol, XLogP of 9.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[14-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-2-pyridinyl]pyridine-2-carbonitrile is sourced from PubChem (CID 118398220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).