1,2,5-triphenyl-3,4-ditritylpyrrole

C60H45N — CID 134490296

IUPAC1,2,5-triphenyl-3,4-ditritylpyrrole
SMILESc1ccc(-c2c(C(c3ccccc3)(c3ccccc3)c3ccccc3)c(C(c3ccccc3)(c3ccccc3)c3ccccc3)c(-c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C60H45N/c1-10-28-46(29-11-1)57-55(59(48-32-14-3-15-33-48,49-34-16-4-17-35-49)50-36-18-5-19-37-50)56(58(47-30-12-2-13-31-47)61(57)54-44-26-9-27-45-54)60(51-38-20-6-21-39-51,52-40-22-7-23-41-52)53-42-24-8-25-43-53/h1-45H
InChIKeyTWAMRRJKBJHEAJ-UHFFFAOYSA-N
MW780.03 g/mol
LogP14.58
Rot. Bonds11

About 1,2,5-triphenyl-3,4-ditritylpyrrole

1,2,5-triphenyl-3,4-ditritylpyrrole (PubChem CID 134490296) has the molecular formula C60H45N and a molecular weight of 780.03 g/mol. Its IUPAC name is 1,2,5-triphenyl-3,4-ditritylpyrrole.

Molecular Properties

Compound Name1,2,5-triphenyl-3,4-ditritylpyrrole
PubChem CID134490296
Molecular FormulaC60H45N
Molecular Weight780.03 g/mol
Exact Mass779.36
IUPAC Name1,2,5-triphenyl-3,4-ditritylpyrrole
SMILESc1ccc(-c2c(C(c3ccccc3)(c3ccccc3)c3ccccc3)c(C(c3ccccc3)(c3ccccc3)c3ccccc3)c(-c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C60H45N/c1-10-28-46(29-11-1)57-55(59(48-32-14-3-15-33-48,49-34-16-4-17-35-49)50-36-18-5-19-37-50)56(58(47-30-12-2-13-31-47)61(57)54-44-26-9-27-45-54)60(51-38-20-6-21-39-51,52-40-22-7-23-41-52)53-42-24-8-25-43-53/h1-45H
InChIKeyTWAMRRJKBJHEAJ-UHFFFAOYSA-N
XLogP14.58
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.03
LogP ≤ 514.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-diphenylmethyl]phenyl]-4,5-diphenyl-1,2,4-triazole
CID 59096363
2,5-bis(4-methylphenyl)-1,3,4-triphenylpyrrole
CID 166512378
triphenyl-(1,2,4,5-tetraphenylpyrrol-3-yl)silane
CID 140869466
1,4,5-triphenyl-2-(1,4,5-triphenylimidazol-2-yl)imidazole
CID 19020129
2-[4-[4-(1,3,4,5,6,7-hexakis-phenylisoindol-2-yl)phenyl]phenyl]-1,3,4,5,6,7-hexakis-phenylisoindole
CID 58886989
2-(4-methylphenyl)-1,3-diphenylisoindole
CID 66688273
9-(4-tritylphenyl)carbazole
CID 162500226
[4-methyl-5-(4-methylphenyl)-1,2-diphenylpyrrol-3-yl]-triphenylsilane
CID 159315059
1,3,5-triphenyl-2-[4-(trifluoromethyl)phenyl]pyrrole
CID 134948015
2-[4-[diphenyl-[4-(3-phenylnaphthalen-2-yl)phenyl]methyl]phenyl]-1-phenylindole
CID 142142857
3,4,5-triphenyl-1H-imidazole-2-thione
CID 807387
3-[1,2-bis[4-(4-phenylphenyl)phenyl]indol-3-yl]-1,2-diphenylindole
CID 129085579

Frequently Asked Questions

What is the IUPAC name of 1,2,5-triphenyl-3,4-ditritylpyrrole?
The IUPAC name of 1,2,5-triphenyl-3,4-ditritylpyrrole (CID 134490296) is 1,2,5-triphenyl-3,4-ditritylpyrrole.
What is the SMILES notation for 1,2,5-triphenyl-3,4-ditritylpyrrole?
The canonical SMILES for 1,2,5-triphenyl-3,4-ditritylpyrrole is c1ccc(-c2c(C(c3ccccc3)(c3ccccc3)c3ccccc3)c(C(c3ccccc3)(c3ccccc3)c3ccccc3)c(-c3ccccc3)n2-c2ccccc2)cc1.
What is the InChIKey of 1,2,5-triphenyl-3,4-ditritylpyrrole?
The InChIKey is TWAMRRJKBJHEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H45N/c1-10-28-46(29-11-1)57-55(59(48-32-14-3-15-33-48,49-34-16-4-17-35-49)50-36-18-5-19-37-50)56(58(47-30-12-2-13-31-47)61(57)54-44-26-9-27-45-54)60(51-38-20-6-21-39-51,52-40-22-7-23-41-52)53-42-24-8-25-43-53/h1-45H.
What are the key properties of 1,2,5-triphenyl-3,4-ditritylpyrrole?
1,2,5-triphenyl-3,4-ditritylpyrrole has a molecular weight of 780.03 g/mol, XLogP of 14.58, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-triphenyl-3,4-ditritylpyrrole is sourced from PubChem (CID 134490296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).