2-[4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-4,6-diphenyl-1,3,5-triazine

C45H31N3 — CID 155203939

IUPAC2-[4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-4,6-diphenyl-1,3,5-triazine
SMILESC1=C(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)CCC(c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)=C1
InChIInChI=1S/C45H31N3/c1-3-14-32(15-4-1)43-46-44(33-16-5-2-6-17-33)48-45(47-43)34-26-24-31(25-27-34)41-37-19-9-11-21-39(37)42(40-22-12-10-20-38(40)41)36-28-23-30-13-7-8-18-35(30)29-36/h1-24,26,28-29H,25,27H2
InChIKeyZXQOCLAEQJNYFQ-UHFFFAOYSA-N
MW613.76 g/mol
LogP11.59
Rot. Bonds5

About 2-[4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-4,6-diphenyl-1,3,5-triazine

2-[4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 155203939) has the molecular formula C45H31N3 and a molecular weight of 613.76 g/mol. Its IUPAC name is 2-[4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID155203939
Molecular FormulaC45H31N3
Molecular Weight613.76 g/mol
Exact Mass613.25
IUPAC Name2-[4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-4,6-diphenyl-1,3,5-triazine
SMILESC1=C(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)CCC(c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)=C1
InChIInChI=1S/C45H31N3/c1-3-14-32(15-4-1)43-46-44(33-16-5-2-6-17-33)48-45(47-43)34-26-24-31(25-27-34)41-37-19-9-11-21-39(37)42(40-22-12-10-20-38(40)41)36-28-23-30-13-7-8-18-35(30)29-36/h1-24,26,28-29H,25,27H2
InChIKeyZXQOCLAEQJNYFQ-UHFFFAOYSA-N
XLogP11.59
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,10-dinaphthalen-2-ylanthracen-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 58233244
2-naphthalen-2-yl-4-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 153301943
9-naphthalen-2-yl-10-[4-(10-phenylanthracen-9-yl)phenyl]anthracene
CID 58876197
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-naphthalen-1-yl-10-naphthalen-2-ylanthracen-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 58233354
9-naphthalen-2-yl-10-(10-phenylanthracen-9-yl)anthracene
CID 59557532
9,10-dinaphthalen-2-ylanthracene;9-naphthalen-2-yl-10-(6-phenylnaphthalen-2-yl)anthracene
CID 143848431
2-[4-(9-naphthalen-1-yl-10-naphthalen-2-ylanthracen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 58233412
12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 163868967
2-[4-(4-naphthalen-2-yldibenzofuran-1-yl)cyclohexa-1,3-dien-1-yl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 170145656
10-naphthalen-2-yl-9-[6-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphthalen-2-yl]-2-phenylanthracene
CID 123979436
ethane;9-naphthalen-2-yl-10-phenylanthracene
CID 91207825
2,4-bis(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 153292216

Frequently Asked Questions

What is the IUPAC name of 2-[4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-4,6-diphenyl-1,3,5-triazine (CID 155203939) is 2-[4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-4,6-diphenyl-1,3,5-triazine is C1=C(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)CCC(c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)=C1.
What is the InChIKey of 2-[4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is ZXQOCLAEQJNYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3/c1-3-14-32(15-4-1)43-46-44(33-16-5-2-6-17-33)48-45(47-43)34-26-24-31(25-27-34)41-37-19-9-11-21-39(37)42(40-22-12-10-20-38(40)41)36-28-23-30-13-7-8-18-35(30)29-36/h1-24,26,28-29H,25,27H2.
What are the key properties of 2-[4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-4,6-diphenyl-1,3,5-triazine?
2-[4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 613.76 g/mol, XLogP of 11.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 155203939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).