3-[2,5-bis(4-pentylphenyl)-1-phenylpyrrol-3-yl]-2,5-bis(4-pentylphenyl)-1-phenylpyrrole

C64H72N2 — CID 71769221

IUPAC3-[2,5-bis(4-pentylphenyl)-1-phenylpyrrol-3-yl]-2,5-bis(4-pentylphenyl)-1-phenylpyrrole
SMILESCCCCCc1ccc(-c2cc(-c3cc(-c4ccc(CCCCC)cc4)n(-c4ccccc4)c3-c3ccc(CCCCC)cc3)c(-c3ccc(CCCCC)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C64H72N2/c1-5-9-15-23-49-31-39-53(40-32-49)61-47-59(63(65(61)57-27-19-13-20-28-57)55-43-35-51(36-44-55)25-17-11-7-3)60-48-62(54-41-33-50(34-42-54)24-16-10-6-2)66(58-29-21-14-22-30-58)64(60)56-45-37-52(38-46-56)26-18-12-8-4/h13-14,19-22,27-48H,5-12,15-18,23-26H2,1-4H3
InChIKeyALBGNSGGLWXNIM-UHFFFAOYSA-N
MW869.29 g/mol
LogP18.53
Rot. Bonds23

About 3-[2,5-bis(4-pentylphenyl)-1-phenylpyrrol-3-yl]-2,5-bis(4-pentylphenyl)-1-phenylpyrrole

3-[2,5-bis(4-pentylphenyl)-1-phenylpyrrol-3-yl]-2,5-bis(4-pentylphenyl)-1-phenylpyrrole (PubChem CID 71769221) has the molecular formula C64H72N2 and a molecular weight of 869.29 g/mol. Its IUPAC name is 3-[2,5-bis(4-pentylphenyl)-1-phenylpyrrol-3-yl]-2,5-bis(4-pentylphenyl)-1-phenylpyrrole.

Molecular Properties

Compound Name3-[2,5-bis(4-pentylphenyl)-1-phenylpyrrol-3-yl]-2,5-bis(4-pentylphenyl)-1-phenylpyrrole
PubChem CID71769221
Molecular FormulaC64H72N2
Molecular Weight869.29 g/mol
Exact Mass868.57
IUPAC Name3-[2,5-bis(4-pentylphenyl)-1-phenylpyrrol-3-yl]-2,5-bis(4-pentylphenyl)-1-phenylpyrrole
SMILESCCCCCc1ccc(-c2cc(-c3cc(-c4ccc(CCCCC)cc4)n(-c4ccccc4)c3-c3ccc(CCCCC)cc3)c(-c3ccc(CCCCC)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C64H72N2/c1-5-9-15-23-49-31-39-53(40-32-49)61-47-59(63(65(61)57-27-19-13-20-28-57)55-43-35-51(36-44-55)25-17-11-7-3)60-48-62(54-41-33-50(34-42-54)24-16-10-6-2)66(58-29-21-14-22-30-58)64(60)56-45-37-52(38-46-56)26-18-12-8-4/h13-14,19-22,27-48H,5-12,15-18,23-26H2,1-4H3
InChIKeyALBGNSGGLWXNIM-UHFFFAOYSA-N
XLogP18.53
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.29
LogP ≤ 518.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2,4,6-Tetraphenylpyridin-1-ium perchlorate
CID 12477066
2,4,6-Tris(4-methylphenyl)-1-phenylpyridin-1-ium perchlorate
CID 12627143
2-(4-Methylphenyl)-1,4,6-triphenylpyridin-1-ium perchlorate
CID 12627144
2,4,6-Tris(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyridin-1-ium perchlorate
CID 12647563
9-[[4-(1,2,3,4-Tetrahydrocarbazol-9-ylmethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazole
CID 71578978
1-Methyl-2,6-bis[2-(4-phenylphenyl)ethynyl]pyridin-1-ium
CID 71606232
1-Methyl-2,6-bis[2-(4-phenylphenyl)ethyl]pyridin-1-ium
CID 122181622
Zinc, [5,10,15,20-tetraphenyl-21H,23H-porphinato(2-)-kappaN21,kappaN22,kappaN23,kappaN24]-, (SP-4-1)-
CID 6515536
9-(4-Methylphenyl)-2-phenylcarbazole
CID 72708123
9-(4-Carbazol-9-ylbutyl)carbazole
CID 316311
1,2,4,6-Tetraphenylpyridin-1-ium
CID 3124420
9-(Triphenylplumbyl)-9H-carbazole
CID 16683325

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-bis(4-pentylphenyl)-1-phenylpyrrol-3-yl]-2,5-bis(4-pentylphenyl)-1-phenylpyrrole?
The IUPAC name of 3-[2,5-bis(4-pentylphenyl)-1-phenylpyrrol-3-yl]-2,5-bis(4-pentylphenyl)-1-phenylpyrrole (CID 71769221) is 3-[2,5-bis(4-pentylphenyl)-1-phenylpyrrol-3-yl]-2,5-bis(4-pentylphenyl)-1-phenylpyrrole.
What is the SMILES notation for 3-[2,5-bis(4-pentylphenyl)-1-phenylpyrrol-3-yl]-2,5-bis(4-pentylphenyl)-1-phenylpyrrole?
The canonical SMILES for 3-[2,5-bis(4-pentylphenyl)-1-phenylpyrrol-3-yl]-2,5-bis(4-pentylphenyl)-1-phenylpyrrole is CCCCCc1ccc(-c2cc(-c3cc(-c4ccc(CCCCC)cc4)n(-c4ccccc4)c3-c3ccc(CCCCC)cc3)c(-c3ccc(CCCCC)cc3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[2,5-bis(4-pentylphenyl)-1-phenylpyrrol-3-yl]-2,5-bis(4-pentylphenyl)-1-phenylpyrrole?
The InChIKey is ALBGNSGGLWXNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H72N2/c1-5-9-15-23-49-31-39-53(40-32-49)61-47-59(63(65(61)57-27-19-13-20-28-57)55-43-35-51(36-44-55)25-17-11-7-3)60-48-62(54-41-33-50(34-42-54)24-16-10-6-2)66(58-29-21-14-22-30-58)64(60)56-45-37-52(38-46-56)26-18-12-8-4/h13-14,19-22,27-48H,5-12,15-18,23-26H2,1-4H3.
What are the key properties of 3-[2,5-bis(4-pentylphenyl)-1-phenylpyrrol-3-yl]-2,5-bis(4-pentylphenyl)-1-phenylpyrrole?
3-[2,5-bis(4-pentylphenyl)-1-phenylpyrrol-3-yl]-2,5-bis(4-pentylphenyl)-1-phenylpyrrole has a molecular weight of 869.29 g/mol, XLogP of 18.53, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-bis(4-pentylphenyl)-1-phenylpyrrol-3-yl]-2,5-bis(4-pentylphenyl)-1-phenylpyrrole is sourced from PubChem (CID 71769221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).