4-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-22-yl]benzonitrile

C43H25N5 — CID 118548689

IUPAC4-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-22-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3c4ccccc4c4ccccc4c23)cc1
InChIInChI=1S/C43H25N5/c44-26-27-19-21-28(22-20-27)40-39-35-18-10-8-16-33(35)32-15-7-9-17-34(32)38(39)36-24-23-31(25-37(36)45-40)43-47-41(29-11-3-1-4-12-29)46-42(48-43)30-13-5-2-6-14-30/h1-25H
InChIKeyBTZDOKAOOJOVII-UHFFFAOYSA-N
MW611.71 g/mol
LogP10.42
Rot. Bonds4

About 4-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-22-yl]benzonitrile

4-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-22-yl]benzonitrile (PubChem CID 118548689) has the molecular formula C43H25N5 and a molecular weight of 611.71 g/mol. Its IUPAC name is 4-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-22-yl]benzonitrile.

Molecular Properties

Compound Name4-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-22-yl]benzonitrile
PubChem CID118548689
Molecular FormulaC43H25N5
Molecular Weight611.71 g/mol
Exact Mass611.21
IUPAC Name4-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-22-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3c4ccccc4c4ccccc4c23)cc1
InChIInChI=1S/C43H25N5/c44-26-27-19-21-28(22-20-27)40-39-35-18-10-8-16-33(35)32-15-7-9-17-34(32)38(39)36-24-23-31(25-37(36)45-40)43-47-41(29-11-3-1-4-12-29)46-42(48-43)30-13-5-2-6-14-30/h1-25H
InChIKeyBTZDOKAOOJOVII-UHFFFAOYSA-N
XLogP10.42
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.71
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-22-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-22-yl]benzonitrile?
The IUPAC name of 4-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-22-yl]benzonitrile (CID 118548689) is 4-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-22-yl]benzonitrile.
What is the SMILES notation for 4-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-22-yl]benzonitrile?
The canonical SMILES for 4-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-22-yl]benzonitrile is N#Cc1ccc(-c2nc3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3c4ccccc4c4ccccc4c23)cc1.
What is the InChIKey of 4-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-22-yl]benzonitrile?
The InChIKey is BTZDOKAOOJOVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N5/c44-26-27-19-21-28(22-20-27)40-39-35-18-10-8-16-33(35)32-15-7-9-17-34(32)38(39)36-24-23-31(25-37(36)45-40)43-47-41(29-11-3-1-4-12-29)46-42(48-43)30-13-5-2-6-14-30/h1-25H.
What are the key properties of 4-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-22-yl]benzonitrile?
4-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-22-yl]benzonitrile has a molecular weight of 611.71 g/mol, XLogP of 10.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-22-yl]benzonitrile is sourced from PubChem (CID 118548689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).