CID 165010518

C71H87B2BrF4N12O12 — CID 165010518

IUPAC—
SMILESCC1(c2ccc(=O)[nH]c2)CNCCC1(F)F.COc1ccc(C2(C)CN([B]C=O)CCC2=O)cn1.COc1ccc(C2CN([B]C=O)CCC2=O)cn1.C[C@@H](Br)C(=O)Nc1ccc(OCC2CC2)cn1.C[C@@H](C(=O)Nc1ccc(OCC2CC2)cn1)N1CCC(F)(F)[C@@](C)(c2ccc(=O)[nH]c2)C1
InChIInChI=1S/C23H28F2N4O3.C13H16BN2O3.C12H14BN2O3.C12H15BrN2O2.C11H14F2N2O/c1-15(21(31)28-19-7-6-18(12-26-19)32-13-16-3-4-16)29-10-9-23(24,25)22(2,14-29)17-5-8-20(30)27-11-17;1-13(10-3-4-12(19-2)15-7-10)8-16(14-9-17)6-5-11(13)18;1-18-12-3-2-9(6-14-12)10-7-15(13-8-16)5-4-11(10)17;1-8(13)12(16)15-11-5-4-10(6-14-11)17-7-9-2-3-9;1-10(7-14-5-4-11(10,12)13)8-2-3-9(16)15-6-8/h5-8,11-12,15-16H,3-4,9-10,13-14H2,1-2H3,(H,27,30)(H,26,28,31);3-4,7,9H,5-6,8H2,1-2H3;2-3,6,8,10H,4-5,7H2,1H3;4-6,8-9H,2-3,7H2,1H3,(H,14,15,16);2-3,6,14H,4-5,7H2,1H3,(H,15,16)/t15-,22+;;;8-;/m0..1./s1
InChIKeyFZPIXDMVAXWHII-HSYGJDKPSA-N
MW1478.07 g/mol
LogP7.73
Rot. Bonds21

About CID 165010518

CID 165010518 (PubChem CID 165010518) has the molecular formula C71H87B2BrF4N12O12 and a molecular weight of 1478.07 g/mol.

Molecular Properties

Compound NameCID 165010518
PubChem CID165010518
Molecular FormulaC71H87B2BrF4N12O12
Molecular Weight1478.07 g/mol
Exact Mass1476.59
IUPAC Name—
SMILESCC1(c2ccc(=O)[nH]c2)CNCCC1(F)F.COc1ccc(C2(C)CN([B]C=O)CCC2=O)cn1.COc1ccc(C2CN([B]C=O)CCC2=O)cn1.C[C@@H](Br)C(=O)Nc1ccc(OCC2CC2)cn1.C[C@@H](C(=O)Nc1ccc(OCC2CC2)cn1)N1CCC(F)(F)[C@@](C)(c2ccc(=O)[nH]c2)C1
InChIInChI=1S/C23H28F2N4O3.C13H16BN2O3.C12H14BN2O3.C12H15BrN2O2.C11H14F2N2O/c1-15(21(31)28-19-7-6-18(12-26-19)32-13-16-3-4-16)29-10-9-23(24,25)22(2,14-29)17-5-8-20(30)27-11-17;1-13(10-3-4-12(19-2)15-7-10)8-16(14-9-17)6-5-11(13)18;1-18-12-3-2-9(6-14-12)10-7-15(13-8-16)5-4-11(10)17;1-8(13)12(16)15-11-5-4-10(6-14-11)17-7-9-2-3-9;1-10(7-14-5-4-11(10,12)13)8-2-3-9(16)15-6-8/h5-8,11-12,15-16H,3-4,9-10,13-14H2,1-2H3,(H,27,30)(H,26,28,31);3-4,7,9H,5-6,8H2,1-2H3;2-3,6,8,10H,4-5,7H2,1H3;4-6,8-9H,2-3,7H2,1H3,(H,14,15,16);2-3,6,14H,4-5,7H2,1H3,(H,15,16)/t15-,22+;;;8-;/m0..1./s1
InChIKeyFZPIXDMVAXWHII-HSYGJDKPSA-N
XLogP7.73
TPSA302.43 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001478.07
LogP ≤ 57.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 165010518?
The IUPAC name of CID 165010518 (CID 165010518) is not available.
What is the SMILES notation for CID 165010518?
The canonical SMILES for CID 165010518 is CC1(c2ccc(=O)[nH]c2)CNCCC1(F)F.COc1ccc(C2(C)CN([B]C=O)CCC2=O)cn1.COc1ccc(C2CN([B]C=O)CCC2=O)cn1.C[C@@H](Br)C(=O)Nc1ccc(OCC2CC2)cn1.C[C@@H](C(=O)Nc1ccc(OCC2CC2)cn1)N1CCC(F)(F)[C@@](C)(c2ccc(=O)[nH]c2)C1.
What is the InChIKey of CID 165010518?
The InChIKey is FZPIXDMVAXWHII-HSYGJDKPSA-N. The full InChI is InChI=1S/C23H28F2N4O3.C13H16BN2O3.C12H14BN2O3.C12H15BrN2O2.C11H14F2N2O/c1-15(21(31)28-19-7-6-18(12-26-19)32-13-16-3-4-16)29-10-9-23(24,25)22(2,14-29)17-5-8-20(30)27-11-17;1-13(10-3-4-12(19-2)15-7-10)8-16(14-9-17)6-5-11(13)18;1-18-12-3-2-9(6-14-12)10-7-15(13-8-16)5-4-11(10)17;1-8(13)12(16)15-11-5-4-10(6-14-11)17-7-9-2-3-9;1-10(7-14-5-4-11(10,12)13)8-2-3-9(16)15-6-8/h5-8,11-12,15-16H,3-4,9-10,13-14H2,1-2H3,(H,27,30)(H,26,28,31);3-4,7,9H,5-6,8H2,1-2H3;2-3,6,8,10H,4-5,7H2,1H3;4-6,8-9H,2-3,7H2,1H3,(H,14,15,16);2-3,6,14H,4-5,7H2,1H3,(H,15,16)/t15-,22+;;;8-;/m0..1./s1.
What are the key properties of CID 165010518?
CID 165010518 has a molecular weight of 1478.07 g/mol, XLogP of 7.73, 21 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165010518 is sourced from PubChem (CID 165010518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).