2-[9,9-dimethyl-10-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]acridin-3-yl]-7-(2-phenylethynyl)quinolin-8-ol

C46H37N3O — CID 171580248

About 2-[9,9-dimethyl-10-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]acridin-3-yl]-7-(2-phenylethynyl)quinolin-8-ol

2-[9,9-dimethyl-10-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]acridin-3-yl]-7-(2-phenylethynyl)quinolin-8-ol (PubChem CID 171580248) has the molecular formula C46H37N3O and a molecular weight of 647.82 g/mol. Its IUPAC name is 2-[9,9-dimethyl-10-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]acridin-3-yl]-7-(2-phenylethynyl)quinolin-8-ol.

Molecular Properties

• Compound Name: 2-[9,9-dimethyl-10-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]acridin-3-yl]-7-(2-phenylethynyl)quinolin-8-ol
• PubChem CID: 171580248
• Molecular Formula: C46H37N3O
• Molecular Weight: 647.82 g/mol
• Exact Mass: 647.29
• IUPAC Name: 2-[9,9-dimethyl-10-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]acridin-3-yl]-7-(2-phenylethynyl)quinolin-8-ol
• SMILES: Cc1cc(C)c(-c2ccnc(N3c4ccccc4C(C)(C)c4ccc(-c5ccc6ccc(C#Cc7ccccc7)c(O)c6n5)cc43)c2)c(C)c1
• InChI: InChI=1S/C46H37N3O/c1-29-25-30(2)43(31(3)26-29)36-23-24-47-42(28-36)49-40-14-10-9-13-37(40)46(4,5)38-21-19-35(27-41(38)49)39-22-20-33-17-18-34(45(50)44(33)48-39)16-15-32-11-7-6-8-12-32/h6-14,17-28,50H,1-5H3
• InChIKey: CQCPGPNPQAIWLS-UHFFFAOYSA-N
• XLogP: 11.10
• TPSA: 49.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.82
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[9,9-dimethyl-10-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]acridin-3-yl]-7-(2-phenylethynyl)quinolin-8-ol?

The IUPAC name of 2-[9,9-dimethyl-10-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]acridin-3-yl]-7-(2-phenylethynyl)quinolin-8-ol (CID 171580248) is 2-[9,9-dimethyl-10-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]acridin-3-yl]-7-(2-phenylethynyl)quinolin-8-ol.

What is the SMILES notation for 2-[9,9-dimethyl-10-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]acridin-3-yl]-7-(2-phenylethynyl)quinolin-8-ol?

The canonical SMILES for 2-[9,9-dimethyl-10-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]acridin-3-yl]-7-(2-phenylethynyl)quinolin-8-ol is Cc1cc(C)c(-c2ccnc(N3c4ccccc4C(C)(C)c4ccc(-c5ccc6ccc(C#Cc7ccccc7)c(O)c6n5)cc43)c2)c(C)c1.

What is the InChIKey of 2-[9,9-dimethyl-10-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]acridin-3-yl]-7-(2-phenylethynyl)quinolin-8-ol?

The InChIKey is CQCPGPNPQAIWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37N3O/c1-29-25-30(2)43(31(3)26-29)36-23-24-47-42(28-36)49-40-14-10-9-13-37(40)46(4,5)38-21-19-35(27-41(38)49)39-22-20-33-17-18-34(45(50)44(33)48-39)16-15-32-11-7-6-8-12-32/h6-14,17-28,50H,1-5H3.

What are the key properties of 2-[9,9-dimethyl-10-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]acridin-3-yl]-7-(2-phenylethynyl)quinolin-8-ol?

2-[9,9-dimethyl-10-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]acridin-3-yl]-7-(2-phenylethynyl)quinolin-8-ol has a molecular weight of 647.82 g/mol, XLogP of 11.10, 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-(2,4,6-trimethylphenyl)-2-pyridinyl]acridin-3-yl]-7-(2-phenylethynyl)quinolin-8-ol is sourced from PubChem (CID 171580248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).