9-[2-[3-[2-(4,6-dimethylpyrazolo[1,5-f]phenanthridin-9-yl)ethynyl]phenyl]ethynyl]-4,6-dimethylpyrazolo[1,5-f]phenanthridine

C44H30N4 — CID 123817042

IUPAC9-[2-[3-[2-(4,6-dimethylpyrazolo[1,5-f]phenanthridin-9-yl)ethynyl]phenyl]ethynyl]-4,6-dimethylpyrazolo[1,5-f]phenanthridine
SMILESCc1cc(C)c2c(c1)c1cc(C#Cc3cccc(C#Cc4ccc5c(c4)c4cc(C)cc(C)c4c4ccnn54)c3)ccc1n1nccc21
InChIInChI=1S/C44H30N4/c1-27-20-29(3)43-37(22-27)35-25-33(12-14-39(35)47-41(43)16-18-45-47)10-8-31-6-5-7-32(24-31)9-11-34-13-15-40-36(26-34)38-23-28(2)21-30(4)44(38)42-17-19-46-48(40)42/h5-7,12-26H,1-4H3
InChIKeyCJKQGRHGEUBBSF-UHFFFAOYSA-N
MW614.75 g/mol
LogP9.63
Rot. Bonds

About 9-[2-[3-[2-(4,6-dimethylpyrazolo[1,5-f]phenanthridin-9-yl)ethynyl]phenyl]ethynyl]-4,6-dimethylpyrazolo[1,5-f]phenanthridine

9-[2-[3-[2-(4,6-dimethylpyrazolo[1,5-f]phenanthridin-9-yl)ethynyl]phenyl]ethynyl]-4,6-dimethylpyrazolo[1,5-f]phenanthridine (PubChem CID 123817042) has the molecular formula C44H30N4 and a molecular weight of 614.75 g/mol. Its IUPAC name is 9-[2-[3-[2-(4,6-dimethylpyrazolo[1,5-f]phenanthridin-9-yl)ethynyl]phenyl]ethynyl]-4,6-dimethylpyrazolo[1,5-f]phenanthridine.

Molecular Properties

Compound Name9-[2-[3-[2-(4,6-dimethylpyrazolo[1,5-f]phenanthridin-9-yl)ethynyl]phenyl]ethynyl]-4,6-dimethylpyrazolo[1,5-f]phenanthridine
PubChem CID123817042
Molecular FormulaC44H30N4
Molecular Weight614.75 g/mol
Exact Mass614.25
IUPAC Name9-[2-[3-[2-(4,6-dimethylpyrazolo[1,5-f]phenanthridin-9-yl)ethynyl]phenyl]ethynyl]-4,6-dimethylpyrazolo[1,5-f]phenanthridine
SMILESCc1cc(C)c2c(c1)c1cc(C#Cc3cccc(C#Cc4ccc5c(c4)c4cc(C)cc(C)c4c4ccnn54)c3)ccc1n1nccc21
InChIInChI=1S/C44H30N4/c1-27-20-29(3)43-37(22-27)35-25-33(12-14-39(35)47-41(43)16-18-45-47)10-8-31-6-5-7-32(24-31)9-11-34-13-15-40-36(26-34)38-23-28(2)21-30(4)44(38)42-17-19-46-48(40)42/h5-7,12-26H,1-4H3
InChIKeyCJKQGRHGEUBBSF-UHFFFAOYSA-N
XLogP9.63
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[2-[3-[2-(4,6-dimethylpyrazolo[1,5-f]phenanthridin-9-yl)ethynyl]phenyl]ethynyl]-4,6-dimethylpyrazolo[1,5-f]phenanthridine with MolForge

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Related Compounds

ethane;1-methyl-3,5-bis[2-(3-methylphenyl)ethynyl]benzene
CID 145152115
14-(carbazol-9-ylmethyl)-8-(2,4,6-trimethylphenyl)-2,3,8,9-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene
CID 59358829
4,6-dimethyl-8-(2,4,6-trimethylphenyl)pyrazolo[1,5-f]phenanthridine-2-carbonitrile
CID 59358296
10-methyl-5,6-diphenylpyrazolo[5,1-a]isoquinoline
CID 56649085
5,7,9-trimethylpyrido[2,3-b]indole
CID 20672284
7-bromo-4-methylpyrazolo[1,5-a]quinoline
CID 177334866
9-phenyl-3-(2-phenylethynyl)carbazole
CID 162470888
3-[2-(3-methylphenyl)ethynyl]pyridine
CID 67047652
2,4,9-trimethylcarbazole
CID 12613661
iridium;6-(2,4,6-trimethylphenyl)-8-(1,2,5-trimethylpyrrol-3-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide
CID 59359304
4-[4-[2-[3-[2-(4-pyridin-4-ylphenyl)ethynyl]phenyl]ethynyl]phenyl]pyridine
CID 102471924
1,3,10-trimethylphenanthrene
CID 12996190

Frequently Asked Questions

What is the IUPAC name of 9-[2-[3-[2-(4,6-dimethylpyrazolo[1,5-f]phenanthridin-9-yl)ethynyl]phenyl]ethynyl]-4,6-dimethylpyrazolo[1,5-f]phenanthridine?
The IUPAC name of 9-[2-[3-[2-(4,6-dimethylpyrazolo[1,5-f]phenanthridin-9-yl)ethynyl]phenyl]ethynyl]-4,6-dimethylpyrazolo[1,5-f]phenanthridine (CID 123817042) is 9-[2-[3-[2-(4,6-dimethylpyrazolo[1,5-f]phenanthridin-9-yl)ethynyl]phenyl]ethynyl]-4,6-dimethylpyrazolo[1,5-f]phenanthridine.
What is the SMILES notation for 9-[2-[3-[2-(4,6-dimethylpyrazolo[1,5-f]phenanthridin-9-yl)ethynyl]phenyl]ethynyl]-4,6-dimethylpyrazolo[1,5-f]phenanthridine?
The canonical SMILES for 9-[2-[3-[2-(4,6-dimethylpyrazolo[1,5-f]phenanthridin-9-yl)ethynyl]phenyl]ethynyl]-4,6-dimethylpyrazolo[1,5-f]phenanthridine is Cc1cc(C)c2c(c1)c1cc(C#Cc3cccc(C#Cc4ccc5c(c4)c4cc(C)cc(C)c4c4ccnn54)c3)ccc1n1nccc21.
What is the InChIKey of 9-[2-[3-[2-(4,6-dimethylpyrazolo[1,5-f]phenanthridin-9-yl)ethynyl]phenyl]ethynyl]-4,6-dimethylpyrazolo[1,5-f]phenanthridine?
The InChIKey is CJKQGRHGEUBBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N4/c1-27-20-29(3)43-37(22-27)35-25-33(12-14-39(35)47-41(43)16-18-45-47)10-8-31-6-5-7-32(24-31)9-11-34-13-15-40-36(26-34)38-23-28(2)21-30(4)44(38)42-17-19-46-48(40)42/h5-7,12-26H,1-4H3.
What are the key properties of 9-[2-[3-[2-(4,6-dimethylpyrazolo[1,5-f]phenanthridin-9-yl)ethynyl]phenyl]ethynyl]-4,6-dimethylpyrazolo[1,5-f]phenanthridine?
9-[2-[3-[2-(4,6-dimethylpyrazolo[1,5-f]phenanthridin-9-yl)ethynyl]phenyl]ethynyl]-4,6-dimethylpyrazolo[1,5-f]phenanthridine has a molecular weight of 614.75 g/mol, XLogP of 9.63, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[3-[2-(4,6-dimethylpyrazolo[1,5-f]phenanthridin-9-yl)ethynyl]phenyl]ethynyl]-4,6-dimethylpyrazolo[1,5-f]phenanthridine is sourced from PubChem (CID 123817042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).