2-[9,9-dimethyl-10-(4-methyl-2-pyridinyl)acridin-3-yl]-7-phenylquinoline-8-thiol

C36H29N3S — CID 171580328

IUPAC2-[9,9-dimethyl-10-(4-methyl-2-pyridinyl)acridin-3-yl]-7-phenylquinoline-8-thiol
SMILESCc1ccnc(N2c3ccccc3C(C)(C)c3ccc(-c4ccc5ccc(-c6ccccc6)c(S)c5n4)cc32)c1
InChIInChI=1S/C36H29N3S/c1-23-19-20-37-33(21-23)39-31-12-8-7-11-28(31)36(2,3)29-17-14-26(22-32(29)39)30-18-15-25-13-16-27(35(40)34(25)38-30)24-9-5-4-6-10-24/h4-22,40H,1-3H3
InChIKeyKUSIQIMXRFWLKQ-UHFFFAOYSA-N
MW535.72 g/mol
LogP9.67
Rot. Bonds3

About 2-[9,9-dimethyl-10-(4-methyl-2-pyridinyl)acridin-3-yl]-7-phenylquinoline-8-thiol

2-[9,9-dimethyl-10-(4-methyl-2-pyridinyl)acridin-3-yl]-7-phenylquinoline-8-thiol (PubChem CID 171580328) has the molecular formula C36H29N3S and a molecular weight of 535.72 g/mol. Its IUPAC name is 2-[9,9-dimethyl-10-(4-methyl-2-pyridinyl)acridin-3-yl]-7-phenylquinoline-8-thiol.

Molecular Properties

Compound Name2-[9,9-dimethyl-10-(4-methyl-2-pyridinyl)acridin-3-yl]-7-phenylquinoline-8-thiol
PubChem CID171580328
Molecular FormulaC36H29N3S
Molecular Weight535.72 g/mol
Exact Mass535.21
IUPAC Name2-[9,9-dimethyl-10-(4-methyl-2-pyridinyl)acridin-3-yl]-7-phenylquinoline-8-thiol
SMILESCc1ccnc(N2c3ccccc3C(C)(C)c3ccc(-c4ccc5ccc(-c6ccccc6)c(S)c5n4)cc32)c1
InChIInChI=1S/C36H29N3S/c1-23-19-20-37-33(21-23)39-31-12-8-7-11-28(31)36(2,3)29-17-14-26(22-32(29)39)30-18-15-25-13-16-27(35(40)34(25)38-30)24-9-5-4-6-10-24/h4-22,40H,1-3H3
InChIKeyKUSIQIMXRFWLKQ-UHFFFAOYSA-N
XLogP9.67
TPSA29.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.72
LogP ≤ 59.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[9,9-dimethyl-10-(4-methyl-2-pyridinyl)acridin-3-yl]-7-phenylquinoline-8-thiol with MolForge

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Related Compounds

2-(9,9-dimethyl-10-pyridin-2-ylacridin-3-yl)-5-phenylquinolin-8-ol
CID 171580342
7-(dimethylamino)-2-[9,9-dimethyl-10-(4-phenyl-2-pyridinyl)acridin-3-yl]quinolin-8-ol
CID 171580134
2-[9,9-dimethyl-10-(4-phenyl-2-pyridinyl)acridin-3-yl]-8-hydroxyquinoline-7-carbonitrile
CID 171579740
2-[9,9-dimethyl-10-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]acridin-3-yl]-7-(2-phenylethynyl)quinolin-8-ol
CID 171580248
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]quinoline-5-thiol
CID 171579701
2-[5-(4-tert-butyl-2-pyridinyl)-10,10-dimethylbenzo[b][1,5]naphthyridin-7-yl]quinolin-8-ol
CID 171579912
2-[9,9-dimethyl-10-(4-propan-2-yl-2-pyridinyl)-4H-acridin-4-id-3-yl]-7-phenylquinolin-8-ol;platinum
CID 171580032
3-(9,9-dimethyl-10-pyridin-2-ylacridin-3-yl)benzo[f]quinolin-5-ol
CID 171580330
5-(dimethylamino)-2-[9,9-dimethyl-10-(4-propan-2-yl-2-pyridinyl)acridin-3-yl]quinolin-8-ol
CID 171579788
2-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]-5-(2-phenylethynyl)quinolin-8-ol
CID 171580421
2-[9,9-dimethyl-10-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]acridin-3-yl]-4-methoxyquinolin-8-ol
CID 171580112

Frequently Asked Questions

What is the IUPAC name of 2-[9,9-dimethyl-10-(4-methyl-2-pyridinyl)acridin-3-yl]-7-phenylquinoline-8-thiol?
The IUPAC name of 2-[9,9-dimethyl-10-(4-methyl-2-pyridinyl)acridin-3-yl]-7-phenylquinoline-8-thiol (CID 171580328) is 2-[9,9-dimethyl-10-(4-methyl-2-pyridinyl)acridin-3-yl]-7-phenylquinoline-8-thiol.
What is the SMILES notation for 2-[9,9-dimethyl-10-(4-methyl-2-pyridinyl)acridin-3-yl]-7-phenylquinoline-8-thiol?
The canonical SMILES for 2-[9,9-dimethyl-10-(4-methyl-2-pyridinyl)acridin-3-yl]-7-phenylquinoline-8-thiol is Cc1ccnc(N2c3ccccc3C(C)(C)c3ccc(-c4ccc5ccc(-c6ccccc6)c(S)c5n4)cc32)c1.
What is the InChIKey of 2-[9,9-dimethyl-10-(4-methyl-2-pyridinyl)acridin-3-yl]-7-phenylquinoline-8-thiol?
The InChIKey is KUSIQIMXRFWLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N3S/c1-23-19-20-37-33(21-23)39-31-12-8-7-11-28(31)36(2,3)29-17-14-26(22-32(29)39)30-18-15-25-13-16-27(35(40)34(25)38-30)24-9-5-4-6-10-24/h4-22,40H,1-3H3.
What are the key properties of 2-[9,9-dimethyl-10-(4-methyl-2-pyridinyl)acridin-3-yl]-7-phenylquinoline-8-thiol?
2-[9,9-dimethyl-10-(4-methyl-2-pyridinyl)acridin-3-yl]-7-phenylquinoline-8-thiol has a molecular weight of 535.72 g/mol, XLogP of 9.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,9-dimethyl-10-(4-methyl-2-pyridinyl)acridin-3-yl]-7-phenylquinoline-8-thiol is sourced from PubChem (CID 171580328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).