4-[(10,11-dicyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl)oxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene-10,11-dicarbonitrile

C42H18N8O — CID 146535544

IUPAC4-[(10,11-dicyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl)oxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene-10,11-dicarbonitrile
SMILESN#Cc1cc2c3ccc(Oc4ccc5c6cc(C#N)c(C#N)cc6n6c7ccccc7nc6c5c4)cc3c3nc4ccccc4n3c2cc1C#N
InChIInChI=1S/C42H18N8O/c43-19-23-13-31-29-11-9-27(17-33(29)41-47-35-5-1-3-7-37(35)49(41)39(31)15-25(23)21-45)51-28-10-12-30-32-14-24(20-44)26(22-46)16-40(32)50-38-8-4-2-6-36(38)48-42(50)34(30)18-28/h1-18H
InChIKeyVXKCXNHBCBFOJU-UHFFFAOYSA-N
MW650.66 g/mol
LogP9.18
Rot. Bonds2

About 4-[(10,11-dicyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl)oxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene-10,11-dicarbonitrile

4-[(10,11-dicyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl)oxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene-10,11-dicarbonitrile (PubChem CID 146535544) has the molecular formula C42H18N8O and a molecular weight of 650.66 g/mol. Its IUPAC name is 4-[(10,11-dicyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl)oxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene-10,11-dicarbonitrile.

Molecular Properties

Compound Name4-[(10,11-dicyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl)oxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene-10,11-dicarbonitrile
PubChem CID146535544
Molecular FormulaC42H18N8O
Molecular Weight650.66 g/mol
Exact Mass650.16
IUPAC Name4-[(10,11-dicyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl)oxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene-10,11-dicarbonitrile
SMILESN#Cc1cc2c3ccc(Oc4ccc5c6cc(C#N)c(C#N)cc6n6c7ccccc7nc6c5c4)cc3c3nc4ccccc4n3c2cc1C#N
InChIInChI=1S/C42H18N8O/c43-19-23-13-31-29-11-9-27(17-33(29)41-47-35-5-1-3-7-37(35)49(41)39(31)15-25(23)21-45)51-28-10-12-30-32-14-24(20-44)26(22-46)16-40(32)50-38-8-4-2-6-36(38)48-42(50)34(30)18-28/h1-18H
InChIKeyVXKCXNHBCBFOJU-UHFFFAOYSA-N
XLogP9.18
TPSA138.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.66
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[(10,11-dicyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl)oxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene-10,11-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(10,11-dicyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl)oxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene-10,11-dicarbonitrile?
The IUPAC name of 4-[(10,11-dicyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl)oxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene-10,11-dicarbonitrile (CID 146535544) is 4-[(10,11-dicyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl)oxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene-10,11-dicarbonitrile.
What is the SMILES notation for 4-[(10,11-dicyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl)oxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene-10,11-dicarbonitrile?
The canonical SMILES for 4-[(10,11-dicyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl)oxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene-10,11-dicarbonitrile is N#Cc1cc2c3ccc(Oc4ccc5c6cc(C#N)c(C#N)cc6n6c7ccccc7nc6c5c4)cc3c3nc4ccccc4n3c2cc1C#N.
What is the InChIKey of 4-[(10,11-dicyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl)oxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene-10,11-dicarbonitrile?
The InChIKey is VXKCXNHBCBFOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H18N8O/c43-19-23-13-31-29-11-9-27(17-33(29)41-47-35-5-1-3-7-37(35)49(41)39(31)15-25(23)21-45)51-28-10-12-30-32-14-24(20-44)26(22-46)16-40(32)50-38-8-4-2-6-36(38)48-42(50)34(30)18-28/h1-18H.
What are the key properties of 4-[(10,11-dicyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl)oxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene-10,11-dicarbonitrile?
4-[(10,11-dicyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl)oxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene-10,11-dicarbonitrile has a molecular weight of 650.66 g/mol, XLogP of 9.18, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(10,11-dicyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl)oxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene-10,11-dicarbonitrile is sourced from PubChem (CID 146535544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).