1-[4-(2-hydroxynaphthalen-1-yl)-6-pyren-1-yl-1,3,5-triazin-2-yl]naphthalen-2-ol

C39H23N3O2 — CID 135755458

IUPAC1-[4-(2-hydroxynaphthalen-1-yl)-6-pyren-1-yl-1,3,5-triazin-2-yl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1-c1nc(-c2c(O)ccc3ccccc23)nc(-c2ccc3ccc4cccc5ccc2c3c45)n1
InChIInChI=1S/C39H23N3O2/c43-31-20-16-22-6-1-3-10-27(22)35(31)38-40-37(41-39(42-38)36-28-11-4-2-7-23(28)17-21-32(36)44)30-19-15-26-13-12-24-8-5-9-25-14-18-29(30)34(26)33(24)25/h1-21,43-44H
InChIKeyUOHPVANQAGDBBB-UHFFFAOYSA-N
MW565.63 g/mol
LogP9.49
Rot. Bonds3

About 1-[4-(2-hydroxynaphthalen-1-yl)-6-pyren-1-yl-1,3,5-triazin-2-yl]naphthalen-2-ol

1-[4-(2-hydroxynaphthalen-1-yl)-6-pyren-1-yl-1,3,5-triazin-2-yl]naphthalen-2-ol (PubChem CID 135755458) has the molecular formula C39H23N3O2 and a molecular weight of 565.63 g/mol. Its IUPAC name is 1-[4-(2-hydroxynaphthalen-1-yl)-6-pyren-1-yl-1,3,5-triazin-2-yl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[4-(2-hydroxynaphthalen-1-yl)-6-pyren-1-yl-1,3,5-triazin-2-yl]naphthalen-2-ol
PubChem CID135755458
Molecular FormulaC39H23N3O2
Molecular Weight565.63 g/mol
Exact Mass565.18
IUPAC Name1-[4-(2-hydroxynaphthalen-1-yl)-6-pyren-1-yl-1,3,5-triazin-2-yl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1-c1nc(-c2c(O)ccc3ccccc23)nc(-c2ccc3ccc4cccc5ccc2c3c45)n1
InChIInChI=1S/C39H23N3O2/c43-31-20-16-22-6-1-3-10-27(22)35(31)38-40-37(41-39(42-38)36-28-11-4-2-7-23(28)17-21-32(36)44)30-19-15-26-13-12-24-8-5-9-25-14-18-29(30)34(26)33(24)25/h1-21,43-44H
InChIKeyUOHPVANQAGDBBB-UHFFFAOYSA-N
XLogP9.49
TPSA79.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.63
LogP ≤ 59.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 74276
CID 74276
CID 18552
CID 18552
CID 88599
CID 88599
CID 135685720
CID 135685720
CID 135735848
CID 135735848
CID 135810727
CID 135810727
CID 121257975
CID 121257975
CID 121258042
CID 121258042
CID 121258089
CID 121258089
CID 121338956
CID 121338956
CID 121402366
CID 121402366
CID 121402367
CID 121402367

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxynaphthalen-1-yl)-6-pyren-1-yl-1,3,5-triazin-2-yl]naphthalen-2-ol?
The IUPAC name of 1-[4-(2-hydroxynaphthalen-1-yl)-6-pyren-1-yl-1,3,5-triazin-2-yl]naphthalen-2-ol (CID 135755458) is 1-[4-(2-hydroxynaphthalen-1-yl)-6-pyren-1-yl-1,3,5-triazin-2-yl]naphthalen-2-ol.
What is the SMILES notation for 1-[4-(2-hydroxynaphthalen-1-yl)-6-pyren-1-yl-1,3,5-triazin-2-yl]naphthalen-2-ol?
The canonical SMILES for 1-[4-(2-hydroxynaphthalen-1-yl)-6-pyren-1-yl-1,3,5-triazin-2-yl]naphthalen-2-ol is Oc1ccc2ccccc2c1-c1nc(-c2c(O)ccc3ccccc23)nc(-c2ccc3ccc4cccc5ccc2c3c45)n1.
What is the InChIKey of 1-[4-(2-hydroxynaphthalen-1-yl)-6-pyren-1-yl-1,3,5-triazin-2-yl]naphthalen-2-ol?
The InChIKey is UOHPVANQAGDBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3O2/c43-31-20-16-22-6-1-3-10-27(22)35(31)38-40-37(41-39(42-38)36-28-11-4-2-7-23(28)17-21-32(36)44)30-19-15-26-13-12-24-8-5-9-25-14-18-29(30)34(26)33(24)25/h1-21,43-44H.
What are the key properties of 1-[4-(2-hydroxynaphthalen-1-yl)-6-pyren-1-yl-1,3,5-triazin-2-yl]naphthalen-2-ol?
1-[4-(2-hydroxynaphthalen-1-yl)-6-pyren-1-yl-1,3,5-triazin-2-yl]naphthalen-2-ol has a molecular weight of 565.63 g/mol, XLogP of 9.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxynaphthalen-1-yl)-6-pyren-1-yl-1,3,5-triazin-2-yl]naphthalen-2-ol is sourced from PubChem (CID 135755458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).