CID 157259017

C211H318B13O13 — CID 157259017

IUPAC—
SMILESCc1c(C)c(C(=O)C(C)C)c(C)c(C)c1CC(C)C.Cc1c(CC(C)C)ccc(C(=O)C(C)C)c1C.Cc1cc(C(=O)C(C)C)c(C)c(C)c1CC(C)C.Cc1cc(C(=O)C(C)C)c(C)c(C)c1CC(C)C.Cc1cc(C(=O)C(C)C)c(C)cc1CC(C)C.Cc1cc(C(=O)C(C)C)c(C)cc1CC(C)C.Cc1cc(C(=O)C(C)C)cc(C)c1CC(C)C.Cc1cc(C(=O)C(C)C)ccc1CC(C)C.Cc1cc(C(=O)C(C)C)ccc1CC(C)C.Cc1cc(CC(C)C)c(C)c(C)c1C(=O)C(C)C.Cc1cc(CC(C)C)c(C)c(C)c1C(=O)C(C)C.Cc1cc(CC(C)C)cc(C)c1C(=O)C(C)C.Cc1cc(CC(C)C)ccc1C(=O)C(C)C.[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B]
InChIInChI=1S/C18H28O.4C17H26O.5C16H24O.3C15H22O.13B/c1-10(2)9-16-12(5)14(7)17(15(8)13(16)6)18(19)11(3)4;2*1-10(2)8-15-12(5)9-16(14(7)13(15)6)17(18)11(3)4;2*1-10(2)8-15-9-12(5)16(14(7)13(15)6)17(18)11(3)4;2*1-10(2)7-14-8-13(6)15(9-12(14)5)16(17)11(3)4;1-10(2)7-15-12(5)8-14(9-13(15)6)16(17)11(3)4;1-10(2)7-14-8-12(5)15(13(6)9-14)16(17)11(3)4;1-10(2)9-14-7-8-15(13(6)12(14)5)16(17)11(3)4;2*1-10(2)8-13-6-7-14(9-12(13)5)15(16)11(3)4;1-10(2)8-13-6-7-14(12(5)9-13)15(16)11(3)4;;;;;;;;;;;;;/h10-11H,9H2,1-8H3;4*9-11H,8H2,1-7H3;4*8-11H,7H2,1-6H3;7-8,10-11H,9H2,1-6H3;3*6-7,9-11H,8H2,1-5H3;;;;;;;;;;;;;
InChIKeyVULLOAIJBXYUPE-UHFFFAOYSA-N
MW3203.41 g/mol
LogP52.40
Rot. Bonds52

About CID 157259017

CID 157259017 (PubChem CID 157259017) has the molecular formula C211H318B13O13 and a molecular weight of 3203.41 g/mol.

Molecular Properties

Compound NameCID 157259017
PubChem CID157259017
Molecular FormulaC211H318B13O13
Molecular Weight3203.41 g/mol
Exact Mass3203.54
IUPAC Name—
SMILESCc1c(C)c(C(=O)C(C)C)c(C)c(C)c1CC(C)C.Cc1c(CC(C)C)ccc(C(=O)C(C)C)c1C.Cc1cc(C(=O)C(C)C)c(C)c(C)c1CC(C)C.Cc1cc(C(=O)C(C)C)c(C)c(C)c1CC(C)C.Cc1cc(C(=O)C(C)C)c(C)cc1CC(C)C.Cc1cc(C(=O)C(C)C)c(C)cc1CC(C)C.Cc1cc(C(=O)C(C)C)cc(C)c1CC(C)C.Cc1cc(C(=O)C(C)C)ccc1CC(C)C.Cc1cc(C(=O)C(C)C)ccc1CC(C)C.Cc1cc(CC(C)C)c(C)c(C)c1C(=O)C(C)C.Cc1cc(CC(C)C)c(C)c(C)c1C(=O)C(C)C.Cc1cc(CC(C)C)cc(C)c1C(=O)C(C)C.Cc1cc(CC(C)C)ccc1C(=O)C(C)C.[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B]
InChIInChI=1S/C18H28O.4C17H26O.5C16H24O.3C15H22O.13B/c1-10(2)9-16-12(5)14(7)17(15(8)13(16)6)18(19)11(3)4;2*1-10(2)8-15-12(5)9-16(14(7)13(15)6)17(18)11(3)4;2*1-10(2)8-15-9-12(5)16(14(7)13(15)6)17(18)11(3)4;2*1-10(2)7-14-8-13(6)15(9-12(14)5)16(17)11(3)4;1-10(2)7-15-12(5)8-14(9-13(15)6)16(17)11(3)4;1-10(2)7-14-8-12(5)15(13(6)9-14)16(17)11(3)4;1-10(2)9-14-7-8-15(13(6)12(14)5)16(17)11(3)4;2*1-10(2)8-13-6-7-14(9-12(13)5)15(16)11(3)4;1-10(2)8-13-6-7-14(12(5)9-13)15(16)11(3)4;;;;;;;;;;;;;/h10-11H,9H2,1-8H3;4*9-11H,8H2,1-7H3;4*8-11H,7H2,1-6H3;7-8,10-11H,9H2,1-6H3;3*6-7,9-11H,8H2,1-5H3;;;;;;;;;;;;;
InChIKeyVULLOAIJBXYUPE-UHFFFAOYSA-N
XLogP52.40
TPSA221.91 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds52
Heavy Atoms237
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003203.41
LogP ≤ 552.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

CID 162253239
CID 162253239
2-(3,4-dimethylphenyl)-1-[4-(2-methylpropyl)phenyl]ethanone
CID 63491622
1-chloro-2-methylpropane;methane;2-methyl-1-[2-(2-methylpropyl)phenyl]propan-1-one;2-methyl-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 159064211
3-[4-(carboxymethyl)-3-methylphenyl]-2-methylpropanoic acid
CID 171338440
cumene;2-methyl-1-[2-(2-methylpropyl)phenyl]propan-1-one;2-methyl-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 159235371
(4-fluoro-2-methylphenyl)-[3-(2-methylpropyl)phenyl]methanone
CID 116543423
1-(4-fluorophenyl)-2-[4-(2-methylpropyl)phenyl]ethanone
CID 165436365
3-(4-ethyl-3-methylphenyl)-2-methylpropanoic acid
CID 117295148
3-methyl-N-[[4-[[2-methyl-4-[[4-(2-methylpropanoyl)phenyl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]methyl]-4-[[[4-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzamide
CID 170184098
1,2,4-trimethyl-5-(2-methylpropyl)benzene
CID 22968949
2,3,5-trimethyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzamide
CID 58145280
amino 4-(2-methylpropyl)benzoate
CID 163714335

Frequently Asked Questions

What is the IUPAC name of CID 157259017?
The IUPAC name of CID 157259017 (CID 157259017) is not available.
What is the SMILES notation for CID 157259017?
The canonical SMILES for CID 157259017 is Cc1c(C)c(C(=O)C(C)C)c(C)c(C)c1CC(C)C.Cc1c(CC(C)C)ccc(C(=O)C(C)C)c1C.Cc1cc(C(=O)C(C)C)c(C)c(C)c1CC(C)C.Cc1cc(C(=O)C(C)C)c(C)c(C)c1CC(C)C.Cc1cc(C(=O)C(C)C)c(C)cc1CC(C)C.Cc1cc(C(=O)C(C)C)c(C)cc1CC(C)C.Cc1cc(C(=O)C(C)C)cc(C)c1CC(C)C.Cc1cc(C(=O)C(C)C)ccc1CC(C)C.Cc1cc(C(=O)C(C)C)ccc1CC(C)C.Cc1cc(CC(C)C)c(C)c(C)c1C(=O)C(C)C.Cc1cc(CC(C)C)c(C)c(C)c1C(=O)C(C)C.Cc1cc(CC(C)C)cc(C)c1C(=O)C(C)C.Cc1cc(CC(C)C)ccc1C(=O)C(C)C.[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].
What is the InChIKey of CID 157259017?
The InChIKey is VULLOAIJBXYUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O.4C17H26O.5C16H24O.3C15H22O.13B/c1-10(2)9-16-12(5)14(7)17(15(8)13(16)6)18(19)11(3)4;2*1-10(2)8-15-12(5)9-16(14(7)13(15)6)17(18)11(3)4;2*1-10(2)8-15-9-12(5)16(14(7)13(15)6)17(18)11(3)4;2*1-10(2)7-14-8-13(6)15(9-12(14)5)16(17)11(3)4;1-10(2)7-15-12(5)8-14(9-13(15)6)16(17)11(3)4;1-10(2)7-14-8-12(5)15(13(6)9-14)16(17)11(3)4;1-10(2)9-14-7-8-15(13(6)12(14)5)16(17)11(3)4;2*1-10(2)8-13-6-7-14(9-12(13)5)15(16)11(3)4;1-10(2)8-13-6-7-14(12(5)9-13)15(16)11(3)4;;;;;;;;;;;;;/h10-11H,9H2,1-8H3;4*9-11H,8H2,1-7H3;4*8-11H,7H2,1-6H3;7-8,10-11H,9H2,1-6H3;3*6-7,9-11H,8H2,1-5H3;;;;;;;;;;;;;.
What are the key properties of CID 157259017?
CID 157259017 has a molecular weight of 3203.41 g/mol, XLogP of 52.40, 52 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157259017 is sourced from PubChem (CID 157259017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).