CID 159895010

C69H52B2Br5F6N9O7 — CID 159895010

IUPAC—
SMILESCCOC(=O)c1cc2cc(Br)ccc2[nH]1.N#Cc1ccc2[nH]c(C(F)F)cc2c1.NCc1ccc2[nH]c(C(F)F)cc2c1.O=C[B]n1c(C(F)F)cc2cc(Br)ccc21.O=C[B]n1c(C=O)cc2cc(Br)ccc21.O=Cc1cc2cc(Br)ccc2[nH]1.OCc1cc2cc(Br)ccc2[nH]1
InChIInChI=1S/C11H10BrNO2.C10H6BBrF2NO.C10H6BBrNO2.C10H10F2N2.C10H6F2N2.C9H8BrNO.C9H6BrNO/c1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10;12-7-1-2-8-6(3-7)4-9(10(13)14)15(8)11-5-16;12-8-1-2-10-7(3-8)4-9(5-14)13(10)11-6-15;2*11-10(12)9-4-7-3-6(5-13)1-2-8(7)14-9;2*10-7-1-2-9-6(3-7)4-8(5-12)11-9/h3-6,13H,2H2,1H3;1-5,10H;1-6H;1-4,10,14H,5,13H2;1-4,10,14H;1-4,11-12H,5H2;1-5,11H
InChIKeyCNDVOGKCVLRXDN-UHFFFAOYSA-N
MW1654.36 g/mol
LogP18.69
Rot. Bonds13

About CID 159895010

CID 159895010 (PubChem CID 159895010) has the molecular formula C69H52B2Br5F6N9O7 and a molecular weight of 1654.36 g/mol.

Molecular Properties

Compound NameCID 159895010
PubChem CID159895010
Molecular FormulaC69H52B2Br5F6N9O7
Molecular Weight1654.36 g/mol
Exact Mass1649.00
IUPAC Name—
SMILESCCOC(=O)c1cc2cc(Br)ccc2[nH]1.N#Cc1ccc2[nH]c(C(F)F)cc2c1.NCc1ccc2[nH]c(C(F)F)cc2c1.O=C[B]n1c(C(F)F)cc2cc(Br)ccc21.O=C[B]n1c(C=O)cc2cc(Br)ccc21.O=Cc1cc2cc(Br)ccc2[nH]1.OCc1cc2cc(Br)ccc2[nH]1
InChIInChI=1S/C11H10BrNO2.C10H6BBrF2NO.C10H6BBrNO2.C10H10F2N2.C10H6F2N2.C9H8BrNO.C9H6BrNO/c1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10;12-7-1-2-8-6(3-7)4-9(10(13)14)15(8)11-5-16;12-8-1-2-10-7(3-8)4-9(5-14)13(10)11-6-15;2*11-10(12)9-4-7-3-6(5-13)1-2-8(7)14-9;2*10-7-1-2-9-6(3-7)4-8(5-12)11-9/h3-6,13H,2H2,1H3;1-5,10H;1-6H;1-4,10,14H,5,13H2;1-4,10,14H;1-4,11-12H,5H2;1-5,11H
InChIKeyCNDVOGKCVLRXDN-UHFFFAOYSA-N
XLogP18.69
TPSA253.43 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001654.36
LogP ≤ 518.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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 159895010?
The IUPAC name of CID 159895010 (CID 159895010) is not available.
What is the SMILES notation for CID 159895010?
The canonical SMILES for CID 159895010 is CCOC(=O)c1cc2cc(Br)ccc2[nH]1.N#Cc1ccc2[nH]c(C(F)F)cc2c1.NCc1ccc2[nH]c(C(F)F)cc2c1.O=C[B]n1c(C(F)F)cc2cc(Br)ccc21.O=C[B]n1c(C=O)cc2cc(Br)ccc21.O=Cc1cc2cc(Br)ccc2[nH]1.OCc1cc2cc(Br)ccc2[nH]1.
What is the InChIKey of CID 159895010?
The InChIKey is CNDVOGKCVLRXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2.C10H6BBrF2NO.C10H6BBrNO2.C10H10F2N2.C10H6F2N2.C9H8BrNO.C9H6BrNO/c1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10;12-7-1-2-8-6(3-7)4-9(10(13)14)15(8)11-5-16;12-8-1-2-10-7(3-8)4-9(5-14)13(10)11-6-15;2*11-10(12)9-4-7-3-6(5-13)1-2-8(7)14-9;2*10-7-1-2-9-6(3-7)4-8(5-12)11-9/h3-6,13H,2H2,1H3;1-5,10H;1-6H;1-4,10,14H,5,13H2;1-4,10,14H;1-4,11-12H,5H2;1-5,11H.
What are the key properties of CID 159895010?
CID 159895010 has a molecular weight of 1654.36 g/mol, XLogP of 18.69, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159895010 is sourced from PubChem (CID 159895010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).