4-[N-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-4-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]anilino]benzonitrile

C62H38N6 — CID 90306501

IUPAC4-[N-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-4-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]anilino]benzonitrile
SMILESN#Cc1ccc(N(c2ccc(-c3ccc(-c4ccc5c6c4ccc4cccc(c46)n5-c4ccccc4)cc3)cc2)c2nc(-c3ccc4ccccc4c3)nc(-c3ccc4ccccc4c3)n2)cc1
InChIInChI=1S/C62H38N6/c63-39-40-17-30-52(31-18-40)67(62-65-60(49-25-21-41-9-4-6-11-47(41)37-49)64-61(66-62)50-26-22-42-10-5-7-12-48(42)38-50)53-32-27-44(28-33-53)43-19-23-45(24-20-43)54-35-36-57-59-55(54)34-29-46-13-8-16-56(58(46)59)68(57)51-14-2-1-3-15-51/h1-38H
InChIKeyJMKQFJQMADKTFA-UHFFFAOYSA-N
MW867.03 g/mol
LogP15.88
Rot. Bonds8

About 4-[N-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-4-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]anilino]benzonitrile

4-[N-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-4-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]anilino]benzonitrile (PubChem CID 90306501) has the molecular formula C62H38N6 and a molecular weight of 867.03 g/mol. Its IUPAC name is 4-[N-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-4-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]anilino]benzonitrile.

Molecular Properties

Compound Name4-[N-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-4-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]anilino]benzonitrile
PubChem CID90306501
Molecular FormulaC62H38N6
Molecular Weight867.03 g/mol
Exact Mass866.32
IUPAC Name4-[N-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-4-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]anilino]benzonitrile
SMILESN#Cc1ccc(N(c2ccc(-c3ccc(-c4ccc5c6c4ccc4cccc(c46)n5-c4ccccc4)cc3)cc2)c2nc(-c3ccc4ccccc4c3)nc(-c3ccc4ccccc4c3)n2)cc1
InChIInChI=1S/C62H38N6/c63-39-40-17-30-52(31-18-40)67(62-65-60(49-25-21-41-9-4-6-11-47(41)37-49)64-61(66-62)50-26-22-42-10-5-7-12-48(42)38-50)53-32-27-44(28-33-53)43-19-23-45(24-20-43)54-35-36-57-59-55(54)34-29-46-13-8-16-56(58(46)59)68(57)51-14-2-1-3-15-51/h1-38H
InChIKeyJMKQFJQMADKTFA-UHFFFAOYSA-N
XLogP15.88
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.03
LogP ≤ 515.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[N-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-4-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]anilino]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[N-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-4-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]anilino]benzonitrile?
The IUPAC name of 4-[N-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-4-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]anilino]benzonitrile (CID 90306501) is 4-[N-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-4-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]anilino]benzonitrile.
What is the SMILES notation for 4-[N-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-4-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]anilino]benzonitrile?
The canonical SMILES for 4-[N-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-4-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]anilino]benzonitrile is N#Cc1ccc(N(c2ccc(-c3ccc(-c4ccc5c6c4ccc4cccc(c46)n5-c4ccccc4)cc3)cc2)c2nc(-c3ccc4ccccc4c3)nc(-c3ccc4ccccc4c3)n2)cc1.
What is the InChIKey of 4-[N-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-4-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]anilino]benzonitrile?
The InChIKey is JMKQFJQMADKTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38N6/c63-39-40-17-30-52(31-18-40)67(62-65-60(49-25-21-41-9-4-6-11-47(41)37-49)64-61(66-62)50-26-22-42-10-5-7-12-48(42)38-50)53-32-27-44(28-33-53)43-19-23-45(24-20-43)54-35-36-57-59-55(54)34-29-46-13-8-16-56(58(46)59)68(57)51-14-2-1-3-15-51/h1-38H.
What are the key properties of 4-[N-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-4-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]anilino]benzonitrile?
4-[N-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-4-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]anilino]benzonitrile has a molecular weight of 867.03 g/mol, XLogP of 15.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-4-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]anilino]benzonitrile is sourced from PubChem (CID 90306501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).