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

C53H33N3 — CID 130265040

IUPAC4-[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
SMILESc1ccc(-c2cc(-c3ccc(-c4ccnc5ccccc45)cc3)nc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)n2)cc1
InChIInChI=1S/C53H33N3/c1-2-12-36(13-3-1)50-33-51(37-26-22-34(23-27-37)39-30-31-54-49-21-11-10-18-44(39)49)56-53(55-50)38-28-24-35(25-29-38)47-32-48-42-16-5-4-14-40(42)41-15-6-8-19-45(41)52(48)46-20-9-7-17-43(46)47/h1-33H
InChIKeyFPPZOBVIWOKTHB-UHFFFAOYSA-N
MW711.87 g/mol
LogP13.97
Rot. Bonds5

About 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

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 (PubChem CID 130265040) has the molecular formula C53H33N3 and a molecular weight of 711.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID130265040
Molecular FormulaC53H33N3
Molecular Weight711.87 g/mol
Exact Mass711.27
IUPAC Name4-[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
SMILESc1ccc(-c2cc(-c3ccc(-c4ccnc5ccccc45)cc3)nc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)n2)cc1
InChIInChI=1S/C53H33N3/c1-2-12-36(13-3-1)50-33-51(37-26-22-34(23-27-37)39-30-31-54-49-21-11-10-18-44(39)49)56-53(55-50)38-28-24-35(25-29-38)47-32-48-42-16-5-4-14-40(42)41-15-6-8-19-45(41)52(48)46-20-9-7-17-43(46)47/h1-33H
InChIKeyFPPZOBVIWOKTHB-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 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 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

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
4-[4-[6-(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)-2-phenylpyrimidin-4-yl]phenyl]quinoline
CID 130264941
4-[3-(4,6-diphenylpyrimidin-2-yl)-5-quinolin-4-ylphenyl]quinoline
CID 118582443
4-[4-[6-phenyl-2-(4-pyren-1-ylphenyl)pyrimidin-4-yl]phenyl]quinoline
CID 130264070
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
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
2-[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]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 137393008
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]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 137393003
4-[4-[6-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline
CID 130263336
4-[4-(4-methyl-3-pyridinyl)phenyl]-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-phenylpyrimidine
CID 130264157
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-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine;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-phenyl-2-(4-pyrimidin-5-ylphenyl)pyrimidine
CID 157265445
4-[3-[4-(4-phenylphenyl)-6-(6-phenyl-2-pyridinyl)-1,3,5-triazin-2-yl]-5-quinolin-4-ylphenyl]quinoline
CID 122431219

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc(-c3ccc(-c4ccnc5ccccc45)cc3)nc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is FPPZOBVIWOKTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3/c1-2-12-36(13-3-1)50-33-51(37-26-22-34(23-27-37)39-30-31-54-49-21-11-10-18-44(39)49)56-53(55-50)38-28-24-35(25-29-38)47-32-48-42-16-5-4-14-40(42)41-15-6-8-19-45(41)52(48)46-20-9-7-17-43(46)47/h1-33H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 130265040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).