CID 157142258

C41H54BN6O12 — CID 157142258

IUPAC—
SMILESC.CC1CC(=O)N(CCCCN2C(=O)C=CC2=O)C1=O.CCC1CC(=O)N(CCCCN2C(=O)CC(C)C2=O)C1=O.O=C1C=CC(=O)N1CCCCN1C(=O)C=CC1=O.[B]
InChIInChI=1S/C15H22N2O4.C13H16N2O4.C12H12N2O4.CH4.B/c1-3-11-9-13(19)17(15(11)21)7-5-4-6-16-12(18)8-10(2)14(16)20;1-9-8-12(18)15(13(9)19)7-3-2-6-14-10(16)4-5-11(14)17;15-9-3-4-10(16)13(9)7-1-2-8-14-11(17)5-6-12(14)18;;/h10-11H,3-9H2,1-2H3;4-5,9H,2-3,6-8H2,1H3;3-6H,1-2,7-8H2;1H4;
InChIKeyAWYLIPPAAWUONV-UHFFFAOYSA-N
MW833.72 g/mol
LogP0.91
Rot. Bonds16

About CID 157142258

CID 157142258 (PubChem CID 157142258) has the molecular formula C41H54BN6O12 and a molecular weight of 833.72 g/mol.

Molecular Properties

Compound NameCID 157142258
PubChem CID157142258
Molecular FormulaC41H54BN6O12
Molecular Weight833.72 g/mol
Exact Mass833.39
IUPAC Name—
SMILESC.CC1CC(=O)N(CCCCN2C(=O)C=CC2=O)C1=O.CCC1CC(=O)N(CCCCN2C(=O)CC(C)C2=O)C1=O.O=C1C=CC(=O)N1CCCCN1C(=O)C=CC1=O.[B]
InChIInChI=1S/C15H22N2O4.C13H16N2O4.C12H12N2O4.CH4.B/c1-3-11-9-13(19)17(15(11)21)7-5-4-6-16-12(18)8-10(2)14(16)20;1-9-8-12(18)15(13(9)19)7-3-2-6-14-10(16)4-5-11(14)17;15-9-3-4-10(16)13(9)7-1-2-8-14-11(17)5-6-12(14)18;;/h10-11H,3-9H2,1-2H3;4-5,9H,2-3,6-8H2,1H3;3-6H,1-2,7-8H2;1H4;
InChIKeyAWYLIPPAAWUONV-UHFFFAOYSA-N
XLogP0.91
TPSA224.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.72
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157142258?
The IUPAC name of CID 157142258 (CID 157142258) is not available.
What is the SMILES notation for CID 157142258?
The canonical SMILES for CID 157142258 is C.CC1CC(=O)N(CCCCN2C(=O)C=CC2=O)C1=O.CCC1CC(=O)N(CCCCN2C(=O)CC(C)C2=O)C1=O.O=C1C=CC(=O)N1CCCCN1C(=O)C=CC1=O.[B].
What is the InChIKey of CID 157142258?
The InChIKey is AWYLIPPAAWUONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4.C13H16N2O4.C12H12N2O4.CH4.B/c1-3-11-9-13(19)17(15(11)21)7-5-4-6-16-12(18)8-10(2)14(16)20;1-9-8-12(18)15(13(9)19)7-3-2-6-14-10(16)4-5-11(14)17;15-9-3-4-10(16)13(9)7-1-2-8-14-11(17)5-6-12(14)18;;/h10-11H,3-9H2,1-2H3;4-5,9H,2-3,6-8H2,1H3;3-6H,1-2,7-8H2;1H4;.
What are the key properties of CID 157142258?
CID 157142258 has a molecular weight of 833.72 g/mol, XLogP of 0.91, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157142258 is sourced from PubChem (CID 157142258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).