1-[3-[3-[3-[3-[(1Z)-buta-1,3-dienyl]-5-tert-butyl-2-methylpyrrol-1-yl]phenyl]-5-[3-(2-tert-butylindol-1-yl)phenyl]phenyl]phenyl]-2-tert-butylindole

C61H61N3 — CID 130311274

IUPAC1-[3-[3-[3-[3-[(1Z)-buta-1,3-dienyl]-5-tert-butyl-2-methylpyrrol-1-yl]phenyl]-5-[3-(2-tert-butylindol-1-yl)phenyl]phenyl]phenyl]-2-tert-butylindole
SMILESC=C/C=C\c1cc(C(C)(C)C)n(-c2cccc(-c3cc(-c4cccc(-n5c(C(C)(C)C)cc6ccccc65)c4)cc(-c4cccc(-n5c(C(C)(C)C)cc6ccccc65)c4)c3)c2)c1C
InChIInChI=1S/C61H61N3/c1-12-13-21-42-38-56(59(3,4)5)62(41(42)2)51-27-18-24-43(35-51)48-32-49(44-25-19-28-52(36-44)63-54-30-16-14-22-46(54)39-57(63)60(6,7)8)34-50(33-48)45-26-20-29-53(37-45)64-55-31-17-15-23-47(55)40-58(64)61(9,10)11/h12-40H,1H2,2-11H3/b21-13-
InChIKeyHHTFHFVTHIZRJI-BKUYFWCQSA-N
MW836.18 g/mol
LogP16.77
Rot. Bonds8

About 1-[3-[3-[3-[3-[(1Z)-buta-1,3-dienyl]-5-tert-butyl-2-methylpyrrol-1-yl]phenyl]-5-[3-(2-tert-butylindol-1-yl)phenyl]phenyl]phenyl]-2-tert-butylindole

1-[3-[3-[3-[3-[(1Z)-buta-1,3-dienyl]-5-tert-butyl-2-methylpyrrol-1-yl]phenyl]-5-[3-(2-tert-butylindol-1-yl)phenyl]phenyl]phenyl]-2-tert-butylindole (PubChem CID 130311274) has the molecular formula C61H61N3 and a molecular weight of 836.18 g/mol. Its IUPAC name is 1-[3-[3-[3-[3-[(1Z)-buta-1,3-dienyl]-5-tert-butyl-2-methylpyrrol-1-yl]phenyl]-5-[3-(2-tert-butylindol-1-yl)phenyl]phenyl]phenyl]-2-tert-butylindole.

Molecular Properties

Compound Name1-[3-[3-[3-[3-[(1Z)-buta-1,3-dienyl]-5-tert-butyl-2-methylpyrrol-1-yl]phenyl]-5-[3-(2-tert-butylindol-1-yl)phenyl]phenyl]phenyl]-2-tert-butylindole
PubChem CID130311274
Molecular FormulaC61H61N3
Molecular Weight836.18 g/mol
Exact Mass835.49
IUPAC Name1-[3-[3-[3-[3-[(1Z)-buta-1,3-dienyl]-5-tert-butyl-2-methylpyrrol-1-yl]phenyl]-5-[3-(2-tert-butylindol-1-yl)phenyl]phenyl]phenyl]-2-tert-butylindole
SMILESC=C/C=C\c1cc(C(C)(C)C)n(-c2cccc(-c3cc(-c4cccc(-n5c(C(C)(C)C)cc6ccccc65)c4)cc(-c4cccc(-n5c(C(C)(C)C)cc6ccccc65)c4)c3)c2)c1C
InChIInChI=1S/C61H61N3/c1-12-13-21-42-38-56(59(3,4)5)62(41(42)2)51-27-18-24-43(35-51)48-32-49(44-25-19-28-52(36-44)63-54-30-16-14-22-46(54)39-57(63)60(6,7)8)34-50(33-48)45-26-20-29-53(37-45)64-55-31-17-15-23-47(55)40-58(64)61(9,10)11/h12-40H,1H2,2-11H3/b21-13-
InChIKeyHHTFHFVTHIZRJI-BKUYFWCQSA-N
XLogP16.77
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.18
LogP ≤ 516.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[3-[3-[(1Z)-buta-1,3-dienyl]-5-tert-butyl-2-methylpyrrol-1-yl]phenyl]-5-[3-(2-tert-butylindol-1-yl)phenyl]phenyl]phenyl]-2-tert-butylindole?
The IUPAC name of 1-[3-[3-[3-[3-[(1Z)-buta-1,3-dienyl]-5-tert-butyl-2-methylpyrrol-1-yl]phenyl]-5-[3-(2-tert-butylindol-1-yl)phenyl]phenyl]phenyl]-2-tert-butylindole (CID 130311274) is 1-[3-[3-[3-[3-[(1Z)-buta-1,3-dienyl]-5-tert-butyl-2-methylpyrrol-1-yl]phenyl]-5-[3-(2-tert-butylindol-1-yl)phenyl]phenyl]phenyl]-2-tert-butylindole.
What is the SMILES notation for 1-[3-[3-[3-[3-[(1Z)-buta-1,3-dienyl]-5-tert-butyl-2-methylpyrrol-1-yl]phenyl]-5-[3-(2-tert-butylindol-1-yl)phenyl]phenyl]phenyl]-2-tert-butylindole?
The canonical SMILES for 1-[3-[3-[3-[3-[(1Z)-buta-1,3-dienyl]-5-tert-butyl-2-methylpyrrol-1-yl]phenyl]-5-[3-(2-tert-butylindol-1-yl)phenyl]phenyl]phenyl]-2-tert-butylindole is C=C/C=C\c1cc(C(C)(C)C)n(-c2cccc(-c3cc(-c4cccc(-n5c(C(C)(C)C)cc6ccccc65)c4)cc(-c4cccc(-n5c(C(C)(C)C)cc6ccccc65)c4)c3)c2)c1C.
What is the InChIKey of 1-[3-[3-[3-[3-[(1Z)-buta-1,3-dienyl]-5-tert-butyl-2-methylpyrrol-1-yl]phenyl]-5-[3-(2-tert-butylindol-1-yl)phenyl]phenyl]phenyl]-2-tert-butylindole?
The InChIKey is HHTFHFVTHIZRJI-BKUYFWCQSA-N. The full InChI is InChI=1S/C61H61N3/c1-12-13-21-42-38-56(59(3,4)5)62(41(42)2)51-27-18-24-43(35-51)48-32-49(44-25-19-28-52(36-44)63-54-30-16-14-22-46(54)39-57(63)60(6,7)8)34-50(33-48)45-26-20-29-53(37-45)64-55-31-17-15-23-47(55)40-58(64)61(9,10)11/h12-40H,1H2,2-11H3/b21-13-.
What are the key properties of 1-[3-[3-[3-[3-[(1Z)-buta-1,3-dienyl]-5-tert-butyl-2-methylpyrrol-1-yl]phenyl]-5-[3-(2-tert-butylindol-1-yl)phenyl]phenyl]phenyl]-2-tert-butylindole?
1-[3-[3-[3-[3-[(1Z)-buta-1,3-dienyl]-5-tert-butyl-2-methylpyrrol-1-yl]phenyl]-5-[3-(2-tert-butylindol-1-yl)phenyl]phenyl]phenyl]-2-tert-butylindole has a molecular weight of 836.18 g/mol, XLogP of 16.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[3-[3-[(1Z)-buta-1,3-dienyl]-5-tert-butyl-2-methylpyrrol-1-yl]phenyl]-5-[3-(2-tert-butylindol-1-yl)phenyl]phenyl]phenyl]-2-tert-butylindole is sourced from PubChem (CID 130311274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).