[5-[[4-[bis[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]phenyl]-[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone

C84H102N4O4 — CID 12985717

IUPAC[5-[[4-[bis[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]phenyl]-[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone
SMILESCC(C)(C)c1cc(C(=O)c2ccc(C(c3ccc(C(c4ccc(C(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)[nH]4)c4ccc(C(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)[nH]4)cc3)c3ccc(C(=O)c4cc(C(C)(C)C)cc(C(C)(C)C)c4)[nH]3)[nH]2)cc(C(C)(C)C)c1
InChIInChI=1S/C84H102N4O4/c1-77(2,3)55-37-51(38-56(45-55)78(4,5)6)73(89)67-33-29-63(85-67)71(64-30-34-68(86-64)74(90)52-39-57(79(7,8)9)46-58(40-52)80(10,11)12)49-25-27-50(28-26-49)72(65-31-35-69(87-65)75(91)53-41-59(81(13,14)15)47-60(42-53)82(16,17)18)66-32-36-70(88-66)76(92)54-43-61(83(19,20)21)48-62(44-54)84(22,23)24/h25-48,71-72,85-88H,1-24H3
InChIKeyWQYLGKATGMBYPW-UHFFFAOYSA-N
MW1231.76 g/mol
LogP20.66
Rot. Bonds14

About [5-[[4-[bis[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]phenyl]-[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone

[5-[[4-[bis[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]phenyl]-[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone (PubChem CID 12985717) has the molecular formula C84H102N4O4 and a molecular weight of 1231.76 g/mol. Its IUPAC name is [5-[[4-[bis[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]phenyl]-[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone.

Molecular Properties

Compound Name[5-[[4-[bis[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]phenyl]-[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone
PubChem CID12985717
Molecular FormulaC84H102N4O4
Molecular Weight1231.76 g/mol
Exact Mass1230.79
IUPAC Name[5-[[4-[bis[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]phenyl]-[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone
SMILESCC(C)(C)c1cc(C(=O)c2ccc(C(c3ccc(C(c4ccc(C(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)[nH]4)c4ccc(C(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)[nH]4)cc3)c3ccc(C(=O)c4cc(C(C)(C)C)cc(C(C)(C)C)c4)[nH]3)[nH]2)cc(C(C)(C)C)c1
InChIInChI=1S/C84H102N4O4/c1-77(2,3)55-37-51(38-56(45-55)78(4,5)6)73(89)67-33-29-63(85-67)71(64-30-34-68(86-64)74(90)52-39-57(79(7,8)9)46-58(40-52)80(10,11)12)49-25-27-50(28-26-49)72(65-31-35-69(87-65)75(91)53-41-59(81(13,14)15)47-60(42-53)82(16,17)18)66-32-36-70(88-66)76(92)54-43-61(83(19,20)21)48-62(44-54)84(22,23)24/h25-48,71-72,85-88H,1-24H3
InChIKeyWQYLGKATGMBYPW-UHFFFAOYSA-N
XLogP20.66
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001231.76
LogP ≤ 520.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze [5-[[4-[bis[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]phenyl]-[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[bis[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]phenyl]-[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone?
The IUPAC name of [5-[[4-[bis[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]phenyl]-[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone (CID 12985717) is [5-[[4-[bis[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]phenyl]-[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone.
What is the SMILES notation for [5-[[4-[bis[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]phenyl]-[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone?
The canonical SMILES for [5-[[4-[bis[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]phenyl]-[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone is CC(C)(C)c1cc(C(=O)c2ccc(C(c3ccc(C(c4ccc(C(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)[nH]4)c4ccc(C(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)[nH]4)cc3)c3ccc(C(=O)c4cc(C(C)(C)C)cc(C(C)(C)C)c4)[nH]3)[nH]2)cc(C(C)(C)C)c1.
What is the InChIKey of [5-[[4-[bis[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]phenyl]-[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone?
The InChIKey is WQYLGKATGMBYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H102N4O4/c1-77(2,3)55-37-51(38-56(45-55)78(4,5)6)73(89)67-33-29-63(85-67)71(64-30-34-68(86-64)74(90)52-39-57(79(7,8)9)46-58(40-52)80(10,11)12)49-25-27-50(28-26-49)72(65-31-35-69(87-65)75(91)53-41-59(81(13,14)15)47-60(42-53)82(16,17)18)66-32-36-70(88-66)76(92)54-43-61(83(19,20)21)48-62(44-54)84(22,23)24/h25-48,71-72,85-88H,1-24H3.
What are the key properties of [5-[[4-[bis[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]phenyl]-[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone?
[5-[[4-[bis[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]phenyl]-[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone has a molecular weight of 1231.76 g/mol, XLogP of 20.66, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[bis[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]phenyl]-[5-(3,5-ditert-butylbenzoyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(3,5-ditert-butylphenyl)methanone is sourced from PubChem (CID 12985717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).