4-[4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile

C58H34N4 — CID 165376445

IUPAC4-[4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc4c5c(ccc(-c6cccc7c(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c8ccccc8cc67)c35)-c3ccccc3-4)cc2)cc1
InChIInChI=1S/C58H34N4/c59-35-36-22-24-37(25-23-36)38-26-28-39(29-27-38)44-30-31-49-45-18-9-10-19-46(45)50-32-33-51(53(44)54(49)50)47-20-11-21-48-52(47)34-42-16-7-8-17-43(42)55(48)58-61-56(40-12-3-1-4-13-40)60-57(62-58)41-14-5-2-6-15-41/h1-34H
InChIKeyCFYSBDPXCIGVLD-UHFFFAOYSA-N
MW786.94 g/mol
LogP14.85
Rot. Bonds6

About 4-[4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile

4-[4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile (PubChem CID 165376445) has the molecular formula C58H34N4 and a molecular weight of 786.94 g/mol. Its IUPAC name is 4-[4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile
PubChem CID165376445
Molecular FormulaC58H34N4
Molecular Weight786.94 g/mol
Exact Mass786.28
IUPAC Name4-[4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc4c5c(ccc(-c6cccc7c(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c8ccccc8cc67)c35)-c3ccccc3-4)cc2)cc1
InChIInChI=1S/C58H34N4/c59-35-36-22-24-37(25-23-36)38-26-28-39(29-27-38)44-30-31-49-45-18-9-10-19-46(45)50-32-33-51(53(44)54(49)50)47-20-11-21-48-52(47)34-42-16-7-8-17-43(42)55(48)58-61-56(40-12-3-1-4-13-40)60-57(62-58)41-14-5-2-6-15-41/h1-34H
InChIKeyCFYSBDPXCIGVLD-UHFFFAOYSA-N
XLogP14.85
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.94
LogP ≤ 514.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile
CID 165376050
4-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376116
4-[4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376420
4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]fluoranthen-3-yl]phenyl]benzonitrile
CID 165376192
4-[4-[10-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile
CID 165376428
7-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]naphthalene-2-carbonitrile
CID 165376100
4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzonitrile
CID 138750094
4-[4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]benzonitrile
CID 146326937
4-[4-[2-[4-(3-fluoranthen-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]phenyl]benzonitrile
CID 166868486
4-[4-[10-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile
CID 165376051
4-[4-[4-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376143
4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]naphthalene-1-carbonitrile
CID 165376112

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile (CID 165376445) is 4-[4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3ccc4c5c(ccc(-c6cccc7c(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c8ccccc8cc67)c35)-c3ccccc3-4)cc2)cc1.
What is the InChIKey of 4-[4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile?
The InChIKey is CFYSBDPXCIGVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N4/c59-35-36-22-24-37(25-23-36)38-26-28-39(29-27-38)44-30-31-49-45-18-9-10-19-46(45)50-32-33-51(53(44)54(49)50)47-20-11-21-48-52(47)34-42-16-7-8-17-43(42)55(48)58-61-56(40-12-3-1-4-13-40)60-57(62-58)41-14-5-2-6-15-41/h1-34H.
What are the key properties of 4-[4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile?
4-[4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile has a molecular weight of 786.94 g/mol, XLogP of 14.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile is sourced from PubChem (CID 165376445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).