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

C90H135N3 — CID 58130483

IUPAC1-[3,5-bis(2,3,4-trihexyl-5-phenylpyrrol-1-yl)phenyl]-2,3,4-trihexyl-5-phenylpyrrole
SMILESCCCCCCc1c(CCCCCC)c(-c2ccccc2)n(-c2cc(-n3c(CCCCCC)c(CCCCCC)c(CCCCCC)c3-c3ccccc3)cc(-n3c(CCCCCC)c(CCCCCC)c(CCCCCC)c3-c3ccccc3)c2)c1CCCCCC
InChIInChI=1S/C90H135N3/c1-10-19-28-46-61-79-82(64-49-31-22-13-4)88(73-55-40-37-41-56-73)91(85(79)67-52-34-25-16-7)76-70-77(92-86(68-53-35-26-17-8)80(62-47-29-20-11-2)83(65-50-32-23-14-5)89(92)74-57-42-38-43-58-74)72-78(71-76)93-87(69-54-36-27-18-9)81(63-48-30-21-12-3)84(66-51-33-24-15-6)90(93)75-59-44-39-45-60-75/h37-45,55-60,70-72H,10-36,46-54,61-69H2,1-9H3
InChIKeyUKNZZMZTLLCPBZ-UHFFFAOYSA-N
MW1259.09 g/mol
LogP28.16
Rot. Bonds51

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

1-[3,5-bis(2,3,4-trihexyl-5-phenylpyrrol-1-yl)phenyl]-2,3,4-trihexyl-5-phenylpyrrole (PubChem CID 58130483) has the molecular formula C90H135N3 and a molecular weight of 1259.09 g/mol. Its IUPAC name is 1-[3,5-bis(2,3,4-trihexyl-5-phenylpyrrol-1-yl)phenyl]-2,3,4-trihexyl-5-phenylpyrrole.

Molecular Properties

Compound Name1-[3,5-bis(2,3,4-trihexyl-5-phenylpyrrol-1-yl)phenyl]-2,3,4-trihexyl-5-phenylpyrrole
PubChem CID58130483
Molecular FormulaC90H135N3
Molecular Weight1259.09 g/mol
Exact Mass1258.07
IUPAC Name1-[3,5-bis(2,3,4-trihexyl-5-phenylpyrrol-1-yl)phenyl]-2,3,4-trihexyl-5-phenylpyrrole
SMILESCCCCCCc1c(CCCCCC)c(-c2ccccc2)n(-c2cc(-n3c(CCCCCC)c(CCCCCC)c(CCCCCC)c3-c3ccccc3)cc(-n3c(CCCCCC)c(CCCCCC)c(CCCCCC)c3-c3ccccc3)c2)c1CCCCCC
InChIInChI=1S/C90H135N3/c1-10-19-28-46-61-79-82(64-49-31-22-13-4)88(73-55-40-37-41-56-73)91(85(79)67-52-34-25-16-7)76-70-77(92-86(68-53-35-26-17-8)80(62-47-29-20-11-2)83(65-50-32-23-14-5)89(92)74-57-42-38-43-58-74)72-78(71-76)93-87(69-54-36-27-18-9)81(63-48-30-21-12-3)84(66-51-33-24-15-6)90(93)75-59-44-39-45-60-75/h37-45,55-60,70-72H,10-36,46-54,61-69H2,1-9H3
InChIKeyUKNZZMZTLLCPBZ-UHFFFAOYSA-N
XLogP28.16
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds51
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001259.09
LogP ≤ 528.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3,5-bis(2,3,4-trihexyl-5-phenylpyrrol-1-yl)phenyl]-2,3,4-trihexyl-5-phenylpyrrole with MolForge

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Related Compounds

1-(4-methylphenyl)-3-octyl-2,5-diphenylpyrrole
CID 23497978
6-heptyl-3-methyl-1,2-diphenylpyridin-4-one
CID 14621388
1,1'-biphenyl;hexadecane
CID 173308514
2-octylazulene
CID 101406191
1-methyl-3-pentyl-2-phenylindole
CID 102287854
ethyl 3-hexyl-2-(methoxymethyl)-5-phenyl-4-trimethylsilylpyrrole-1-carboxylate
CID 102081531
3-hexyl-2-phenylindolizine
CID 118694319
1-pentadecyl-4-phenylbenzene
CID 57166115
sodium;1-heptyl-3,4,5-triphenylimidazol-2-one;hydride
CID 173291482
5-bromo-4-hexyl-1,2-diphenylimidazole
CID 142289117
octylbenzene
CID 16607
octaoctacontylbenzene
CID 165359374

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(2,3,4-trihexyl-5-phenylpyrrol-1-yl)phenyl]-2,3,4-trihexyl-5-phenylpyrrole?
The IUPAC name of 1-[3,5-bis(2,3,4-trihexyl-5-phenylpyrrol-1-yl)phenyl]-2,3,4-trihexyl-5-phenylpyrrole (CID 58130483) is 1-[3,5-bis(2,3,4-trihexyl-5-phenylpyrrol-1-yl)phenyl]-2,3,4-trihexyl-5-phenylpyrrole.
What is the SMILES notation for 1-[3,5-bis(2,3,4-trihexyl-5-phenylpyrrol-1-yl)phenyl]-2,3,4-trihexyl-5-phenylpyrrole?
The canonical SMILES for 1-[3,5-bis(2,3,4-trihexyl-5-phenylpyrrol-1-yl)phenyl]-2,3,4-trihexyl-5-phenylpyrrole is CCCCCCc1c(CCCCCC)c(-c2ccccc2)n(-c2cc(-n3c(CCCCCC)c(CCCCCC)c(CCCCCC)c3-c3ccccc3)cc(-n3c(CCCCCC)c(CCCCCC)c(CCCCCC)c3-c3ccccc3)c2)c1CCCCCC.
What is the InChIKey of 1-[3,5-bis(2,3,4-trihexyl-5-phenylpyrrol-1-yl)phenyl]-2,3,4-trihexyl-5-phenylpyrrole?
The InChIKey is UKNZZMZTLLCPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H135N3/c1-10-19-28-46-61-79-82(64-49-31-22-13-4)88(73-55-40-37-41-56-73)91(85(79)67-52-34-25-16-7)76-70-77(92-86(68-53-35-26-17-8)80(62-47-29-20-11-2)83(65-50-32-23-14-5)89(92)74-57-42-38-43-58-74)72-78(71-76)93-87(69-54-36-27-18-9)81(63-48-30-21-12-3)84(66-51-33-24-15-6)90(93)75-59-44-39-45-60-75/h37-45,55-60,70-72H,10-36,46-54,61-69H2,1-9H3.
What are the key properties of 1-[3,5-bis(2,3,4-trihexyl-5-phenylpyrrol-1-yl)phenyl]-2,3,4-trihexyl-5-phenylpyrrole?
1-[3,5-bis(2,3,4-trihexyl-5-phenylpyrrol-1-yl)phenyl]-2,3,4-trihexyl-5-phenylpyrrole has a molecular weight of 1259.09 g/mol, XLogP of 28.16, 51 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(2,3,4-trihexyl-5-phenylpyrrol-1-yl)phenyl]-2,3,4-trihexyl-5-phenylpyrrole is sourced from PubChem (CID 58130483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).