7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(8-hydroxyquinolin-5-yl)anthracen-9-yl]quinolin-8-ol

C47H29N5O2 — CID 136502665

IUPAC7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(8-hydroxyquinolin-5-yl)anthracen-9-yl]quinolin-8-ol
SMILESOc1c(-c2c3ccccc3c(-c3ccc(O)c4ncccc34)c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc23)ccc2cccnc12
InChIInChI=1S/C47H29N5O2/c53-39-24-23-34(36-18-10-26-49-43(36)39)40-32-16-7-8-17-33(32)41(37-22-19-28-15-9-25-48-42(28)44(37)54)38-27-31(20-21-35(38)40)47-51-45(29-11-3-1-4-12-29)50-46(52-47)30-13-5-2-6-14-30/h1-27,53-54H
InChIKeyMYIRXCLHHSMTKV-UHFFFAOYSA-N
MW695.78 g/mol
LogP11.02
Rot. Bonds5

About 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(8-hydroxyquinolin-5-yl)anthracen-9-yl]quinolin-8-ol

7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(8-hydroxyquinolin-5-yl)anthracen-9-yl]quinolin-8-ol (PubChem CID 136502665) has the molecular formula C47H29N5O2 and a molecular weight of 695.78 g/mol. Its IUPAC name is 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(8-hydroxyquinolin-5-yl)anthracen-9-yl]quinolin-8-ol.

Molecular Properties

Compound Name7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(8-hydroxyquinolin-5-yl)anthracen-9-yl]quinolin-8-ol
PubChem CID136502665
Molecular FormulaC47H29N5O2
Molecular Weight695.78 g/mol
Exact Mass695.23
IUPAC Name7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(8-hydroxyquinolin-5-yl)anthracen-9-yl]quinolin-8-ol
SMILESOc1c(-c2c3ccccc3c(-c3ccc(O)c4ncccc34)c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc23)ccc2cccnc12
InChIInChI=1S/C47H29N5O2/c53-39-24-23-34(36-18-10-26-49-43(36)39)40-32-16-7-8-17-33(32)41(37-22-19-28-15-9-25-48-42(28)44(37)54)38-27-31(20-21-35(38)40)47-51-45(29-11-3-1-4-12-29)50-46(52-47)30-13-5-2-6-14-30/h1-27,53-54H
InChIKeyMYIRXCLHHSMTKV-UHFFFAOYSA-N
XLogP11.02
TPSA104.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.78
LogP ≤ 511.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(8-hydroxyquinolin-5-yl)anthracen-9-yl]quinolin-8-ol?
The IUPAC name of 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(8-hydroxyquinolin-5-yl)anthracen-9-yl]quinolin-8-ol (CID 136502665) is 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(8-hydroxyquinolin-5-yl)anthracen-9-yl]quinolin-8-ol.
What is the SMILES notation for 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(8-hydroxyquinolin-5-yl)anthracen-9-yl]quinolin-8-ol?
The canonical SMILES for 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(8-hydroxyquinolin-5-yl)anthracen-9-yl]quinolin-8-ol is Oc1c(-c2c3ccccc3c(-c3ccc(O)c4ncccc34)c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc23)ccc2cccnc12.
What is the InChIKey of 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(8-hydroxyquinolin-5-yl)anthracen-9-yl]quinolin-8-ol?
The InChIKey is MYIRXCLHHSMTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5O2/c53-39-24-23-34(36-18-10-26-49-43(36)39)40-32-16-7-8-17-33(32)41(37-22-19-28-15-9-25-48-42(28)44(37)54)38-27-31(20-21-35(38)40)47-51-45(29-11-3-1-4-12-29)50-46(52-47)30-13-5-2-6-14-30/h1-27,53-54H.
What are the key properties of 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(8-hydroxyquinolin-5-yl)anthracen-9-yl]quinolin-8-ol?
7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(8-hydroxyquinolin-5-yl)anthracen-9-yl]quinolin-8-ol has a molecular weight of 695.78 g/mol, XLogP of 11.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(8-hydroxyquinolin-5-yl)anthracen-9-yl]quinolin-8-ol is sourced from PubChem (CID 136502665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).