2-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]-5-(2-phenylethynyl)quinolin-8-ol

C41H35N3O — CID 171580421

IUPAC2-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]-5-(2-phenylethynyl)quinolin-8-ol
SMILESCC(C)(C)c1ccnc(N2c3ccccc3C(C)(C)c3ccc(-c4ccc5c(C#Cc6ccccc6)ccc(O)c5n4)cc32)c1
InChIInChI=1S/C41H35N3O/c1-40(2,3)30-23-24-42-38(26-30)44-35-14-10-9-13-32(35)41(4,5)33-20-17-29(25-36(33)44)34-21-19-31-28(18-22-37(45)39(31)43-34)16-15-27-11-7-6-8-12-27/h6-14,17-26,45H,1-5H3
InChIKeyCMSAFWCLDSTMLF-UHFFFAOYSA-N
MW585.75 g/mol
LogP9.81
Rot. Bonds2

About 2-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]-5-(2-phenylethynyl)quinolin-8-ol

2-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]-5-(2-phenylethynyl)quinolin-8-ol (PubChem CID 171580421) has the molecular formula C41H35N3O and a molecular weight of 585.75 g/mol. Its IUPAC name is 2-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]-5-(2-phenylethynyl)quinolin-8-ol.

Molecular Properties

Compound Name2-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]-5-(2-phenylethynyl)quinolin-8-ol
PubChem CID171580421
Molecular FormulaC41H35N3O
Molecular Weight585.75 g/mol
Exact Mass585.28
IUPAC Name2-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]-5-(2-phenylethynyl)quinolin-8-ol
SMILESCC(C)(C)c1ccnc(N2c3ccccc3C(C)(C)c3ccc(-c4ccc5c(C#Cc6ccccc6)ccc(O)c5n4)cc32)c1
InChIInChI=1S/C41H35N3O/c1-40(2,3)30-23-24-42-38(26-30)44-35-14-10-9-13-32(35)41(4,5)33-20-17-29(25-36(33)44)34-21-19-31-28(18-22-37(45)39(31)43-34)16-15-27-11-7-6-8-12-27/h6-14,17-26,45H,1-5H3
InChIKeyCMSAFWCLDSTMLF-UHFFFAOYSA-N
XLogP9.81
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.75
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]-5-(2-phenylethynyl)quinolin-8-ol with MolForge

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Launch Full Analysis

Related Compounds

2-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]-8-hydroxyquinoline-4-carbonitrile
CID 171579963
2-(9,9-dimethyl-10-pyridin-2-ylacridin-3-yl)-5-phenylquinolin-8-ol
CID 171580342
2-[9,9-dimethyl-10-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]acridin-3-yl]-7-(2-phenylethynyl)quinolin-8-ol
CID 171580248
5-(dimethylamino)-2-[9,9-dimethyl-10-(4-propan-2-yl-2-pyridinyl)acridin-3-yl]quinolin-8-ol
CID 171579788
2-[5-(4-tert-butyl-2-pyridinyl)-10,10-dimethylbenzo[b][1,5]naphthyridin-7-yl]quinolin-8-ol
CID 171579912
2-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]-N-phenylquinolin-8-amine
CID 171579859
3-(9,9-dimethyl-10-pyridin-2-ylacridin-3-yl)benzo[f]quinolin-5-ol
CID 171580330
2-[9,9-dimethyl-10-(4-phenyl-2-pyridinyl)acridin-3-yl]-8-hydroxyquinoline-7-carbonitrile
CID 171579740
5-tert-butyl-2-[6,9,9-trimethyl-10-[5-(N-phenylanilino)-2-pyridinyl]acridin-3-yl]quinolin-8-ol
CID 171580025
5-tert-butyl-2-[1-isocyano-9,9-dimethyl-10-(4-methyl-2-pyridinyl)acridin-3-yl]quinolin-8-ol
CID 171580210
2-[9,9-dimethyl-10-(4-propan-2-yl-2-pyridinyl)-4H-acridin-4-id-3-yl]-8-hydroxyquinoline-5-carbonitrile;platinum
CID 171580065
15-(9,9-dimethyl-10-pyridin-2-ylacridin-3-yl)-8,8-bis(trideuteriomethyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-ol
CID 171580001

Frequently Asked Questions

What is the IUPAC name of 2-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]-5-(2-phenylethynyl)quinolin-8-ol?
The IUPAC name of 2-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]-5-(2-phenylethynyl)quinolin-8-ol (CID 171580421) is 2-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]-5-(2-phenylethynyl)quinolin-8-ol.
What is the SMILES notation for 2-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]-5-(2-phenylethynyl)quinolin-8-ol?
The canonical SMILES for 2-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]-5-(2-phenylethynyl)quinolin-8-ol is CC(C)(C)c1ccnc(N2c3ccccc3C(C)(C)c3ccc(-c4ccc5c(C#Cc6ccccc6)ccc(O)c5n4)cc32)c1.
What is the InChIKey of 2-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]-5-(2-phenylethynyl)quinolin-8-ol?
The InChIKey is CMSAFWCLDSTMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35N3O/c1-40(2,3)30-23-24-42-38(26-30)44-35-14-10-9-13-32(35)41(4,5)33-20-17-29(25-36(33)44)34-21-19-31-28(18-22-37(45)39(31)43-34)16-15-27-11-7-6-8-12-27/h6-14,17-26,45H,1-5H3.
What are the key properties of 2-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]-5-(2-phenylethynyl)quinolin-8-ol?
2-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]-5-(2-phenylethynyl)quinolin-8-ol has a molecular weight of 585.75 g/mol, XLogP of 9.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]-5-(2-phenylethynyl)quinolin-8-ol is sourced from PubChem (CID 171580421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).