3-anthracen-9-yl-1-[[4-[(5-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole

C42H30N4 — CID 139147020

IUPAC3-anthracen-9-yl-1-[[4-[(5-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole
SMILESc1ccc2c(-c3ccn(Cc4ccc(Cn5nccc5-c5c6ccccc6cc6ccccc56)cc4)n3)c3ccccc3cc2c1
InChIInChI=1S/C42H30N4/c1-5-13-35-31(9-1)25-32-10-2-6-14-36(32)41(35)39-22-24-45(44-39)27-29-17-19-30(20-18-29)28-46-40(21-23-43-46)42-37-15-7-3-11-33(37)26-34-12-4-8-16-38(34)42/h1-26H,27-28H2
InChIKeyPDSKBKMQIGTQCO-UHFFFAOYSA-N
MW590.73 g/mol
LogP10.12
Rot. Bonds6

About 3-anthracen-9-yl-1-[[4-[(5-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole

3-anthracen-9-yl-1-[[4-[(5-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole (PubChem CID 139147020) has the molecular formula C42H30N4 and a molecular weight of 590.73 g/mol. Its IUPAC name is 3-anthracen-9-yl-1-[[4-[(5-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole.

Molecular Properties

Compound Name3-anthracen-9-yl-1-[[4-[(5-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole
PubChem CID139147020
Molecular FormulaC42H30N4
Molecular Weight590.73 g/mol
Exact Mass590.25
IUPAC Name3-anthracen-9-yl-1-[[4-[(5-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole
SMILESc1ccc2c(-c3ccn(Cc4ccc(Cn5nccc5-c5c6ccccc6cc6ccccc56)cc4)n3)c3ccccc3cc2c1
InChIInChI=1S/C42H30N4/c1-5-13-35-31(9-1)25-32-10-2-6-14-36(32)41(35)39-22-24-45(44-39)27-29-17-19-30(20-18-29)28-46-40(21-23-43-46)42-37-15-7-3-11-33(37)26-34-12-4-8-16-38(34)42/h1-26H,27-28H2
InChIKeyPDSKBKMQIGTQCO-UHFFFAOYSA-N
XLogP10.12
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-Methylphenyl)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]triazole
CID 152221091
1-[[4-(1-Methylpyrazol-4-yl)phenyl]methyl]-4-phenyltriazole
CID 151105657
1-[[4-(1-Methylpyrazol-4-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]triazole
CID 151428103
4-(3-Methylphenyl)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]triazole
CID 152015157
1-(Naphthalen-2-ylmethyl)-4-(4-pentylphenyl)triazole
CID 24789340
1-(Naphthalen-1-ylmethyl)-4-[4-[1-(naphthalen-1-ylmethyl)triazol-4-yl]butyl]triazole
CID 71740604
1-(Naphthalen-2-ylmethyl)-4-[4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]butyl]triazole
CID 71740605
1-[1-(naphthalen-1-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-1-ylmethyl)triazol-4-yl]methyl]methanamine
CID 71741201
1-[1-(naphthalen-2-ylmethyl)triazol-4-yl]-N,N-bis[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methyl]methanamine
CID 71741202
3-(1-Ethyl-3-naphthalen-1-ylpyrazol-5-yl)pyridazine
CID 137647926
2-(1-Ethyl-3-naphthalen-1-ylpyrazol-5-yl)pyridine
CID 137658409
3-(1-Methyl-3-naphthalen-1-ylpyrazol-5-yl)pyridazine
CID 137661221

Frequently Asked Questions

What is the IUPAC name of 3-anthracen-9-yl-1-[[4-[(5-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole?
The IUPAC name of 3-anthracen-9-yl-1-[[4-[(5-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole (CID 139147020) is 3-anthracen-9-yl-1-[[4-[(5-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole.
What is the SMILES notation for 3-anthracen-9-yl-1-[[4-[(5-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole?
The canonical SMILES for 3-anthracen-9-yl-1-[[4-[(5-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole is c1ccc2c(-c3ccn(Cc4ccc(Cn5nccc5-c5c6ccccc6cc6ccccc56)cc4)n3)c3ccccc3cc2c1.
What is the InChIKey of 3-anthracen-9-yl-1-[[4-[(5-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole?
The InChIKey is PDSKBKMQIGTQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N4/c1-5-13-35-31(9-1)25-32-10-2-6-14-36(32)41(35)39-22-24-45(44-39)27-29-17-19-30(20-18-29)28-46-40(21-23-43-46)42-37-15-7-3-11-33(37)26-34-12-4-8-16-38(34)42/h1-26H,27-28H2.
What are the key properties of 3-anthracen-9-yl-1-[[4-[(5-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole?
3-anthracen-9-yl-1-[[4-[(5-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole has a molecular weight of 590.73 g/mol, XLogP of 10.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anthracen-9-yl-1-[[4-[(5-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole is sourced from PubChem (CID 139147020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).