CID 159084977

C60H64B3BrN6O14 — CID 159084977

IUPAC—
SMILESC.C=Cc1cccc2[nH]c(C(=O)OCC)cc12.CCOC(=O)c1cc2c(Br)cccc2[nH]1.CCOC(=O)c1cc2c(C=O)cccc2[nH]1.CCOC(=O)c1cc2c(CO)cccc2[nH]1.O=C(O)c1cc2c(CO)cccc2[nH]1.[B]=N.[B]=O.[B]C
InChIInChI=1S/C13H13NO2.C12H13NO3.C12H11NO3.C11H10BrNO2.C10H9NO3.CH3B.CH4.BHN.BO/c1-3-9-6-5-7-11-10(9)8-12(14-11)13(15)16-4-2;2*1-2-16-12(15)11-6-9-8(7-14)4-3-5-10(9)13-11;1-2-15-11(14)10-6-7-8(12)4-3-5-9(7)13-10;12-5-6-2-1-3-8-7(6)4-9(11-8)10(13)14;1-2;;2*1-2/h3,5-8,14H,1,4H2,2H3;3-6,13-14H,2,7H2,1H3;3-7,13H,2H2,1H3;3-6,13H,2H2,1H3;1-4,11-12H,5H2,(H,13,14);1H3;1H4;2H;
InChIKeyJRKVDPWQOUIENA-UHFFFAOYSA-N
MW1205.54 g/mol
LogP11.70
Rot. Bonds13

About CID 159084977

CID 159084977 (PubChem CID 159084977) has the molecular formula C60H64B3BrN6O14 and a molecular weight of 1205.54 g/mol.

Molecular Properties

Compound NameCID 159084977
PubChem CID159084977
Molecular FormulaC60H64B3BrN6O14
Molecular Weight1205.54 g/mol
Exact Mass1204.39
IUPAC Name—
SMILESC.C=Cc1cccc2[nH]c(C(=O)OCC)cc12.CCOC(=O)c1cc2c(Br)cccc2[nH]1.CCOC(=O)c1cc2c(C=O)cccc2[nH]1.CCOC(=O)c1cc2c(CO)cccc2[nH]1.O=C(O)c1cc2c(CO)cccc2[nH]1.[B]=N.[B]=O.[B]C
InChIInChI=1S/C13H13NO2.C12H13NO3.C12H11NO3.C11H10BrNO2.C10H9NO3.CH3B.CH4.BHN.BO/c1-3-9-6-5-7-11-10(9)8-12(14-11)13(15)16-4-2;2*1-2-16-12(15)11-6-9-8(7-14)4-3-5-10(9)13-11;1-2-15-11(14)10-6-7-8(12)4-3-5-9(7)13-10;12-5-6-2-1-3-8-7(6)4-9(11-8)10(13)14;1-2;;2*1-2/h3,5-8,14H,1,4H2,2H3;3-6,13-14H,2,7H2,1H3;3-7,13H,2H2,1H3;3-6,13H,2H2,1H3;1-4,11-12H,5H2,(H,13,14);1H3;1H4;2H;
InChIKeyJRKVDPWQOUIENA-UHFFFAOYSA-N
XLogP11.70
TPSA319.90 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001205.54
LogP ≤ 511.70
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159084977?
The IUPAC name of CID 159084977 (CID 159084977) is not available.
What is the SMILES notation for CID 159084977?
The canonical SMILES for CID 159084977 is C.C=Cc1cccc2[nH]c(C(=O)OCC)cc12.CCOC(=O)c1cc2c(Br)cccc2[nH]1.CCOC(=O)c1cc2c(C=O)cccc2[nH]1.CCOC(=O)c1cc2c(CO)cccc2[nH]1.O=C(O)c1cc2c(CO)cccc2[nH]1.[B]=N.[B]=O.[B]C.
What is the InChIKey of CID 159084977?
The InChIKey is JRKVDPWQOUIENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2.C12H13NO3.C12H11NO3.C11H10BrNO2.C10H9NO3.CH3B.CH4.BHN.BO/c1-3-9-6-5-7-11-10(9)8-12(14-11)13(15)16-4-2;2*1-2-16-12(15)11-6-9-8(7-14)4-3-5-10(9)13-11;1-2-15-11(14)10-6-7-8(12)4-3-5-9(7)13-10;12-5-6-2-1-3-8-7(6)4-9(11-8)10(13)14;1-2;;2*1-2/h3,5-8,14H,1,4H2,2H3;3-6,13-14H,2,7H2,1H3;3-7,13H,2H2,1H3;3-6,13H,2H2,1H3;1-4,11-12H,5H2,(H,13,14);1H3;1H4;2H;.
What are the key properties of CID 159084977?
CID 159084977 has a molecular weight of 1205.54 g/mol, XLogP of 11.70, 13 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159084977 is sourced from PubChem (CID 159084977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).