4-[N-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-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)anilino]benzonitrile

C56H34N6 — CID 90306510

IUPAC4-[N-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-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)anilino]benzonitrile
SMILESN#Cc1ccc(N(c2ccc(-c3ccc4c5c3ccc3cccc(c35)n4-c3ccccc3)cc2)c2nc(-c3ccc4ccccc4c3)nc(-c3ccc4ccccc4c3)n2)cc1
InChIInChI=1S/C56H34N6/c57-35-36-17-26-46(27-18-36)61(56-59-54(43-21-19-37-9-4-6-11-41(37)33-43)58-55(60-56)44-22-20-38-10-5-7-12-42(38)34-44)47-28-23-39(24-29-47)48-31-32-51-53-49(48)30-25-40-13-8-16-50(52(40)53)62(51)45-14-2-1-3-15-45/h1-34H
InChIKeyCXMYUKYQVXXMHB-UHFFFAOYSA-N
MW790.93 g/mol
LogP14.21
Rot. Bonds7

About 4-[N-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-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)anilino]benzonitrile

4-[N-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-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)anilino]benzonitrile (PubChem CID 90306510) has the molecular formula C56H34N6 and a molecular weight of 790.93 g/mol. Its IUPAC name is 4-[N-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-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)anilino]benzonitrile.

Molecular Properties

Compound Name4-[N-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-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)anilino]benzonitrile
PubChem CID90306510
Molecular FormulaC56H34N6
Molecular Weight790.93 g/mol
Exact Mass790.28
IUPAC Name4-[N-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-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)anilino]benzonitrile
SMILESN#Cc1ccc(N(c2ccc(-c3ccc4c5c3ccc3cccc(c35)n4-c3ccccc3)cc2)c2nc(-c3ccc4ccccc4c3)nc(-c3ccc4ccccc4c3)n2)cc1
InChIInChI=1S/C56H34N6/c57-35-36-17-26-46(27-18-36)61(56-59-54(43-21-19-37-9-4-6-11-41(37)33-43)58-55(60-56)44-22-20-38-10-5-7-12-42(38)34-44)47-28-23-39(24-29-47)48-31-32-51-53-49(48)30-25-40-13-8-16-50(52(40)53)62(51)45-14-2-1-3-15-45/h1-34H
InChIKeyCXMYUKYQVXXMHB-UHFFFAOYSA-N
XLogP14.21
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.93
LogP ≤ 514.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anilino]benzonitrile?
The IUPAC name of 4-[N-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-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)anilino]benzonitrile (CID 90306510) is 4-[N-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-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)anilino]benzonitrile.
What is the SMILES notation for 4-[N-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-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)anilino]benzonitrile?
The canonical SMILES for 4-[N-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-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)anilino]benzonitrile is N#Cc1ccc(N(c2ccc(-c3ccc4c5c3ccc3cccc(c35)n4-c3ccccc3)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-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anilino]benzonitrile?
The InChIKey is CXMYUKYQVXXMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N6/c57-35-36-17-26-46(27-18-36)61(56-59-54(43-21-19-37-9-4-6-11-41(37)33-43)58-55(60-56)44-22-20-38-10-5-7-12-42(38)34-44)47-28-23-39(24-29-47)48-31-32-51-53-49(48)30-25-40-13-8-16-50(52(40)53)62(51)45-14-2-1-3-15-45/h1-34H.
What are the key properties of 4-[N-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-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)anilino]benzonitrile?
4-[N-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-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)anilino]benzonitrile has a molecular weight of 790.93 g/mol, XLogP of 14.21, 7 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-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anilino]benzonitrile is sourced from PubChem (CID 90306510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).