[5-[[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methyl]-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methanone

C41H46N2O2 — CID 10579447

IUPAC[5-[[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methyl]-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)c2ccc(C(c3ccc(C(C)(C)C)cc3)c3ccc(C(=O)c4ccc(C(C)(C)C)cc4)[nH]3)[nH]2)cc1
InChIInChI=1S/C41H46N2O2/c1-39(2,3)29-16-10-26(11-17-29)36(32-22-24-34(42-32)37(44)27-12-18-30(19-13-27)40(4,5)6)33-23-25-35(43-33)38(45)28-14-20-31(21-15-28)41(7,8)9/h10-25,36,42-43H,1-9H3
InChIKeyFCCPELRESAPSCH-UHFFFAOYSA-N
MW598.83 g/mol
LogP9.88
Rot. Bonds7

About [5-[[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methyl]-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methanone

[5-[[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methyl]-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methanone (PubChem CID 10579447) has the molecular formula C41H46N2O2 and a molecular weight of 598.83 g/mol. Its IUPAC name is [5-[[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methyl]-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methanone.

Molecular Properties

Compound Name[5-[[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methyl]-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methanone
PubChem CID10579447
Molecular FormulaC41H46N2O2
Molecular Weight598.83 g/mol
Exact Mass598.36
IUPAC Name[5-[[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methyl]-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)c2ccc(C(c3ccc(C(C)(C)C)cc3)c3ccc(C(=O)c4ccc(C(C)(C)C)cc4)[nH]3)[nH]2)cc1
InChIInChI=1S/C41H46N2O2/c1-39(2,3)29-16-10-26(11-17-29)36(32-22-24-34(42-32)37(44)27-12-18-30(19-13-27)40(4,5)6)33-23-25-35(43-33)38(45)28-14-20-31(21-15-28)41(7,8)9/h10-25,36,42-43H,1-9H3
InChIKeyFCCPELRESAPSCH-UHFFFAOYSA-N
XLogP9.88
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.83
LogP ≤ 59.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[5-[(4-tert-butylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methanone
CID 10624502
4-[bis[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]methyl]benzonitrile
CID 122366571
3-[1-[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one
CID 19958468
[5-[(5-bromo-1H-pyrrol-2-yl)-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone
CID 10897378
[5-[[4-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone
CID 20820491
[4-(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 145339056
(4-tert-butylphenyl)-[5-[[5-[(4-tert-butylphenyl)-hydroxymethyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]methanol
CID 10841868
bis[4-(4-tert-butylphenoxy)phenyl]methanone
CID 130415299
(4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone
CID 139493170
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
4-tert-butylbenzoic acid;copper
CID 67780260

Frequently Asked Questions

What is the IUPAC name of [5-[[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methyl]-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methanone?
The IUPAC name of [5-[[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methyl]-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methanone (CID 10579447) is [5-[[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methyl]-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methanone.
What is the SMILES notation for [5-[[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methyl]-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methanone?
The canonical SMILES for [5-[[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methyl]-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methanone is CC(C)(C)c1ccc(C(=O)c2ccc(C(c3ccc(C(C)(C)C)cc3)c3ccc(C(=O)c4ccc(C(C)(C)C)cc4)[nH]3)[nH]2)cc1.
What is the InChIKey of [5-[[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methyl]-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methanone?
The InChIKey is FCCPELRESAPSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N2O2/c1-39(2,3)29-16-10-26(11-17-29)36(32-22-24-34(42-32)37(44)27-12-18-30(19-13-27)40(4,5)6)33-23-25-35(43-33)38(45)28-14-20-31(21-15-28)41(7,8)9/h10-25,36,42-43H,1-9H3.
What are the key properties of [5-[[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methyl]-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methanone?
[5-[[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methyl]-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methanone has a molecular weight of 598.83 g/mol, XLogP of 9.88, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methyl]-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methanone is sourced from PubChem (CID 10579447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).