8-[4-[6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline

C53H33N3 — CID 130264267

IUPAC8-[4-[6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)cc(-c3ccc(-c4cccc5cccnc45)cc3)n2)cc1
InChIInChI=1S/C53H33N3/c1-2-12-39(13-3-1)53-55-49(36-27-23-34(24-28-36)40-22-10-14-38-15-11-31-54-52(38)40)33-50(56-53)37-29-25-35(26-30-37)47-32-48-43-18-5-4-16-41(43)42-17-6-8-20-45(42)51(48)46-21-9-7-19-44(46)47/h1-33H
InChIKeyRCLUXKAJFPDOCF-UHFFFAOYSA-N
MW711.87 g/mol
LogP13.97
Rot. Bonds5

About 8-[4-[6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline

8-[4-[6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline (PubChem CID 130264267) has the molecular formula C53H33N3 and a molecular weight of 711.87 g/mol. Its IUPAC name is 8-[4-[6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline.

Molecular Properties

Compound Name8-[4-[6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline
PubChem CID130264267
Molecular FormulaC53H33N3
Molecular Weight711.87 g/mol
Exact Mass711.27
IUPAC Name8-[4-[6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)cc(-c3ccc(-c4cccc5cccnc45)cc3)n2)cc1
InChIInChI=1S/C53H33N3/c1-2-12-39(13-3-1)53-55-49(36-27-23-34(24-28-36)40-22-10-14-38-15-11-31-54-52(38)40)33-50(56-53)37-29-25-35(26-30-37)47-32-48-43-18-5-4-16-41(43)42-17-6-8-20-45(42)51(48)46-21-9-7-19-44(46)47/h1-33H
InChIKeyRCLUXKAJFPDOCF-UHFFFAOYSA-N
XLogP13.97
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.87
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-[4-[6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]quinoline
CID 121402321
8-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoline
CID 58462299
3-[4-[4-(4-fluoranthen-3-ylphenyl)-6-(4-quinolin-8-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-[4-[6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline
CID 130271409
4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine
CID 130264416
8-[4-[4-phenyl-6-[3-(3-phenyltriphenylen-1-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]quinoline
CID 163900129
3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]quinoline;3-[4-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]quinoline;8-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]quinoline;8-[4-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]quinoline
CID 161138010
2-[4-(4-fluoranthen-3-yl-6-phenylpyrimidin-2-yl)phenyl]-1,10-phenanthroline
CID 130264966
4-[4-[2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]quinoline
CID 130265040
4-[4-[4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline
CID 130264401
8-[4-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]quinoline
CID 121402277
8-[4-[4-(10-naphthalen-2-ylanthracen-9-yl)-6-(4-quinolin-8-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
CID 58322624
8-[4-[4-(4-fluoranthen-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]quinoline
CID 130263319

Frequently Asked Questions

What is the IUPAC name of 8-[4-[6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline?
The IUPAC name of 8-[4-[6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline (CID 130264267) is 8-[4-[6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline.
What is the SMILES notation for 8-[4-[6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline?
The canonical SMILES for 8-[4-[6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline is c1ccc(-c2nc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)cc(-c3ccc(-c4cccc5cccnc45)cc3)n2)cc1.
What is the InChIKey of 8-[4-[6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline?
The InChIKey is RCLUXKAJFPDOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3/c1-2-12-39(13-3-1)53-55-49(36-27-23-34(24-28-36)40-22-10-14-38-15-11-31-54-52(38)40)33-50(56-53)37-29-25-35(26-30-37)47-32-48-43-18-5-4-16-41(43)42-17-6-8-20-45(42)51(48)46-21-9-7-19-44(46)47/h1-33H.
What are the key properties of 8-[4-[6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline?
8-[4-[6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline has a molecular weight of 711.87 g/mol, XLogP of 13.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline is sourced from PubChem (CID 130264267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).