4-[3-[4-[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]phenyl]benzonitrile

C56H40N4 — CID 167252773

IUPAC4-[3-[4-[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(C3NC(c4ccccc4)NC(c4ccc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccc7ccccc7c56)cc4)N3)c2)cc1
InChIInChI=1S/C56H40N4/c57-35-36-24-26-37(27-25-36)43-17-10-18-44(34-43)56-59-54(41-14-2-1-3-15-41)58-55(60-56)42-30-28-40(29-31-42)51-48-21-8-9-22-49(48)52(47-23-11-16-38-12-4-6-19-45(38)47)50-33-32-39-13-5-7-20-46(39)53(50)51/h1-34,54-56,58-60H
InChIKeyYQJSBWGUPXCQQP-UHFFFAOYSA-N
MW768.96 g/mol
LogP13.35
Rot. Bonds6

About 4-[3-[4-[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]phenyl]benzonitrile

4-[3-[4-[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]phenyl]benzonitrile (PubChem CID 167252773) has the molecular formula C56H40N4 and a molecular weight of 768.96 g/mol. Its IUPAC name is 4-[3-[4-[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]phenyl]benzonitrile
PubChem CID167252773
Molecular FormulaC56H40N4
Molecular Weight768.96 g/mol
Exact Mass768.33
IUPAC Name4-[3-[4-[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(C3NC(c4ccccc4)NC(c4ccc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccc7ccccc7c56)cc4)N3)c2)cc1
InChIInChI=1S/C56H40N4/c57-35-36-24-26-37(27-25-36)43-17-10-18-44(34-43)56-59-54(41-14-2-1-3-15-41)58-55(60-56)42-30-28-40(29-31-42)51-48-21-8-9-22-49(48)52(47-23-11-16-38-12-4-6-19-45(38)47)50-33-32-39-13-5-7-20-46(39)53(50)51/h1-34,54-56,58-60H
InChIKeyYQJSBWGUPXCQQP-UHFFFAOYSA-N
XLogP13.35
TPSA59.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.96
LogP ≤ 513.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

7-naphthalen-1-yl-12-(4-phenylphenyl)benzo[a]anthracene
CID 58535980
7-[4-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 129099165
10-naphthalen-1-yl-12-phenyl-7-(3-phenylphenyl)benzo[a]anthracene
CID 140792247
10-naphthalen-1-yl-1,9-bis(4-phenylphenyl)anthracene
CID 58322889
4-[3-[[[amino-(2-phenylphenyl)methyl]amino]-[[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]methylideneamino]methyl]phenyl]benzonitrile
CID 174029488
7-naphthalen-1-yl-12-(4-phenylnaphthalen-1-yl)benzo[a]anthracene
CID 154011898
9,10-bis(4-phenylphenyl)anthracene;10-naphthalen-2-yl-7,12-bis(4-phenylphenyl)benzo[a]anthracene;10-naphthalen-1-yl-7,12-dinaphthalen-2-ylbenzo[a]anthracene;10-phenyl-7,12-bis(4-phenylphenyl)benzo[a]anthracene;7,10,12-trinaphthalen-2-ylbenzo[a]anthracene
CID 160634464
7-(3-naphthalen-1-ylphenyl)-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene
CID 58535955
4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]benzonitrile
CID 155456746
10-naphthalen-1-yl-9-(3-naphthalen-2-ylphenyl)-1-(4-phenylphenyl)anthracene
CID 58323114
9-naphthalen-1-yl-2-(9-naphthalen-1-yl-10-phenylanthracen-2-yl)-10-phenylanthracene
CID 59557553
4-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]benzonitrile
CID 23579757

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]phenyl]benzonitrile?
The IUPAC name of 4-[3-[4-[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]phenyl]benzonitrile (CID 167252773) is 4-[3-[4-[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-[4-[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-[4-[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]phenyl]benzonitrile is N#Cc1ccc(-c2cccc(C3NC(c4ccccc4)NC(c4ccc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccc7ccccc7c56)cc4)N3)c2)cc1.
What is the InChIKey of 4-[3-[4-[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]phenyl]benzonitrile?
The InChIKey is YQJSBWGUPXCQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N4/c57-35-36-24-26-37(27-25-36)43-17-10-18-44(34-43)56-59-54(41-14-2-1-3-15-41)58-55(60-56)42-30-28-40(29-31-42)51-48-21-8-9-22-49(48)52(47-23-11-16-38-12-4-6-19-45(38)47)50-33-32-39-13-5-7-20-46(39)53(50)51/h1-34,54-56,58-60H.
What are the key properties of 4-[3-[4-[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]phenyl]benzonitrile?
4-[3-[4-[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]phenyl]benzonitrile has a molecular weight of 768.96 g/mol, XLogP of 13.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 167252773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).