1-(1,2,3,4,5,6,7,8-octakis-phenylanthracen-9-yl)pyrazole

C65H44N2 — CID 50942536

IUPAC1-(1,2,3,4,5,6,7,8-octakis-phenylanthracen-9-yl)pyrazole
SMILESc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c3c(-n4cccn4)c4c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4cc3c2-c2ccccc2)cc1
InChIInChI=1S/C65H44N2/c1-9-26-45(27-10-1)55-53-44-54-56(46-28-11-2-12-29-46)58(48-32-15-4-16-33-48)60(50-36-19-6-20-37-50)62(52-40-23-8-24-41-52)64(54)65(67-43-25-42-66-67)63(53)61(51-38-21-7-22-39-51)59(49-34-17-5-18-35-49)57(55)47-30-13-3-14-31-47/h1-44H
InChIKeySHRMEVYBLHEAGD-UHFFFAOYSA-N
MW853.08 g/mol
LogP17.51
Rot. Bonds9

About 1-(1,2,3,4,5,6,7,8-octakis-phenylanthracen-9-yl)pyrazole

1-(1,2,3,4,5,6,7,8-octakis-phenylanthracen-9-yl)pyrazole (PubChem CID 50942536) has the molecular formula C65H44N2 and a molecular weight of 853.08 g/mol. Its IUPAC name is 1-(1,2,3,4,5,6,7,8-octakis-phenylanthracen-9-yl)pyrazole.

Molecular Properties

Compound Name1-(1,2,3,4,5,6,7,8-octakis-phenylanthracen-9-yl)pyrazole
PubChem CID50942536
Molecular FormulaC65H44N2
Molecular Weight853.08 g/mol
Exact Mass852.35
IUPAC Name1-(1,2,3,4,5,6,7,8-octakis-phenylanthracen-9-yl)pyrazole
SMILESc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c3c(-n4cccn4)c4c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4cc3c2-c2ccccc2)cc1
InChIInChI=1S/C65H44N2/c1-9-26-45(27-10-1)55-53-44-54-56(46-28-11-2-12-29-46)58(48-32-15-4-16-33-48)60(50-36-19-6-20-37-50)62(52-40-23-8-24-41-52)64(54)65(67-43-25-42-66-67)63(53)61(51-38-21-7-22-39-51)59(49-34-17-5-18-35-49)57(55)47-30-13-3-14-31-47/h1-44H
InChIKeySHRMEVYBLHEAGD-UHFFFAOYSA-N
XLogP17.51
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.08
LogP ≤ 517.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Phenyl-4-[[1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pyrazol-4-yl]methyl]piperazine
CID 71583848
1-[(1-Phenylpyrazol-4-yl)methyl]-4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)piperazine
CID 71583849
1-(naphthalen-1-yl)-1H-pyrazole
CID 647305
4-(5-(naphthalen-2-yl)-2,5-dihydro-1H-pyrazol-1-yl)pyridine
CID 54585291
5-(4-Methylphenyl)-1-phenyl-3-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrazole
CID 46192037
1,3,4-Triphenyl-1H-pyrazole
CID 555882
1-[1-(4-fluorophenyl)-7-(naphthalen-1-ylmethyl)-4,5,6,7-tetrahydroindazol-3-yl]-N-phenylmethanimine
CID 44319735
5-(Di-tert-butylphosphanyl)-1-(naphthalen-1-yl)-1H-pyrazole
CID 53430915
1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethanamine
CID 70764630
(3bS,8bR)-3,8-diphenyl-3b,4,5,8b,9,10-hexahydroindazolo[7,6-g]indazole
CID 90673957
4-(2,5-Diphenyl-3,4-dihydropyrazol-3-yl)-1,3-bis(p-tolyl)pyrazole
CID 118734046
1-[2,6-bis[(E)-2-phenylethenyl]phenyl]pyrazole
CID 68934849

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,5,6,7,8-octakis-phenylanthracen-9-yl)pyrazole?
The IUPAC name of 1-(1,2,3,4,5,6,7,8-octakis-phenylanthracen-9-yl)pyrazole (CID 50942536) is 1-(1,2,3,4,5,6,7,8-octakis-phenylanthracen-9-yl)pyrazole.
What is the SMILES notation for 1-(1,2,3,4,5,6,7,8-octakis-phenylanthracen-9-yl)pyrazole?
The canonical SMILES for 1-(1,2,3,4,5,6,7,8-octakis-phenylanthracen-9-yl)pyrazole is c1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c3c(-n4cccn4)c4c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4cc3c2-c2ccccc2)cc1.
What is the InChIKey of 1-(1,2,3,4,5,6,7,8-octakis-phenylanthracen-9-yl)pyrazole?
The InChIKey is SHRMEVYBLHEAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H44N2/c1-9-26-45(27-10-1)55-53-44-54-56(46-28-11-2-12-29-46)58(48-32-15-4-16-33-48)60(50-36-19-6-20-37-50)62(52-40-23-8-24-41-52)64(54)65(67-43-25-42-66-67)63(53)61(51-38-21-7-22-39-51)59(49-34-17-5-18-35-49)57(55)47-30-13-3-14-31-47/h1-44H.
What are the key properties of 1-(1,2,3,4,5,6,7,8-octakis-phenylanthracen-9-yl)pyrazole?
1-(1,2,3,4,5,6,7,8-octakis-phenylanthracen-9-yl)pyrazole has a molecular weight of 853.08 g/mol, XLogP of 17.51, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,5,6,7,8-octakis-phenylanthracen-9-yl)pyrazole is sourced from PubChem (CID 50942536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).