CID 165001372

C186H320B2N30O4S — CID 165001372

IUPAC—
SMILESCC(=O)N1CCn2nc(C(C)(C)C)c(C(C)(C)C)c2C1.CC(C)(C)OC(=O)N1CCn2nc(C(C)(C)C)c(C(C)(C)C)c2C1.CC(C)(C)c1cn[nH]c1C(C)(C)C.CC(C)(C)c1nc2n(c1C(C)(C)C)CCC2.CC(C)(C)c1nc2n(c1C(C)(C)C)CCCC2.CC(C)(C)c1nc[nH]c1C(C)(C)C.CC(C)(C)c1nn2c(c1C(C)(C)C)CCC2.CC(C)(C)c1nn2c(c1C(C)(C)C)CCCC2.CC(C)(C)c1nn2c(c1C(C)(C)C)CNCC2.CC(C)(C)c1nn2c(c1C(C)(C)C)COCC2.CC(C)(C)c1nn2c(c1C(C)(C)C)CSC2.CC(C)(C)c1nn2ccccc2c1C(C)(C)C.CN1CCn2nc(C(C)(C)C)c(C(C)(C)C)c2C1.[B].[B]
InChIInChI=1S/C19H33N3O2.C16H27N3O.C15H27N3.2C15H26N2.C15H22N2.C14H25N3.C14H24N2O.2C14H24N2.C13H22N2S.2C11H20N2.2B/c1-17(2,3)14-13-12-21(16(23)24-19(7,8)9)10-11-22(13)20-15(14)18(4,5)6;1-11(20)18-8-9-19-12(10-18)13(15(2,3)4)14(17-19)16(5,6)7;1-14(2,3)12-11-10-17(7)8-9-18(11)16-13(12)15(4,5)6;1-14(2,3)12-13(15(4,5)6)17-10-8-7-9-11(17)16-12;2*1-14(2,3)12-11-9-7-8-10-17(11)16-13(12)15(4,5)6;1-13(2,3)11-10-9-15-7-8-17(10)16-12(11)14(4,5)6;1-13(2,3)11-10-9-17-8-7-16(10)15-12(11)14(4,5)6;1-13(2,3)11-12(14(4,5)6)16-9-7-8-10(16)15-11;1-13(2,3)11-10-8-7-9-16(10)15-12(11)14(4,5)6;1-12(2,3)10-9-7-16-8-15(9)14-11(10)13(4,5)6;1-10(2,3)8-9(11(4,5)6)13-7-12-8;1-10(2,3)8-7-12-13-9(8)11(4,5)6;;/h10-12H2,1-9H3;8-10H2,1-7H3;8-10H2,1-7H3;2*7-10H2,1-6H3;7-10H,1-6H3;15H,7-9H2,1-6H3;7-9H2,1-6H3;2*7-9H2,1-6H3;7-8H2,1-6H3;2*7H,1-6H3,(H,12,13);;
InChIKeyUWTZOQUVJASBNX-UHFFFAOYSA-N
MW3094.50 g/mol
LogP42.92
Rot. Bonds

About CID 165001372

CID 165001372 (PubChem CID 165001372) has the molecular formula C186H320B2N30O4S and a molecular weight of 3094.50 g/mol.

Molecular Properties

Compound NameCID 165001372
PubChem CID165001372
Molecular FormulaC186H320B2N30O4S
Molecular Weight3094.50 g/mol
Exact Mass3092.57
IUPAC Name—
SMILESCC(=O)N1CCn2nc(C(C)(C)C)c(C(C)(C)C)c2C1.CC(C)(C)OC(=O)N1CCn2nc(C(C)(C)C)c(C(C)(C)C)c2C1.CC(C)(C)c1cn[nH]c1C(C)(C)C.CC(C)(C)c1nc2n(c1C(C)(C)C)CCC2.CC(C)(C)c1nc2n(c1C(C)(C)C)CCCC2.CC(C)(C)c1nc[nH]c1C(C)(C)C.CC(C)(C)c1nn2c(c1C(C)(C)C)CCC2.CC(C)(C)c1nn2c(c1C(C)(C)C)CCCC2.CC(C)(C)c1nn2c(c1C(C)(C)C)CNCC2.CC(C)(C)c1nn2c(c1C(C)(C)C)COCC2.CC(C)(C)c1nn2c(c1C(C)(C)C)CSC2.CC(C)(C)c1nn2ccccc2c1C(C)(C)C.CN1CCn2nc(C(C)(C)C)c(C(C)(C)C)c2C1.[B].[B]
InChIInChI=1S/C19H33N3O2.C16H27N3O.C15H27N3.2C15H26N2.C15H22N2.C14H25N3.C14H24N2O.2C14H24N2.C13H22N2S.2C11H20N2.2B/c1-17(2,3)14-13-12-21(16(23)24-19(7,8)9)10-11-22(13)20-15(14)18(4,5)6;1-11(20)18-8-9-19-12(10-18)13(15(2,3)4)14(17-19)16(5,6)7;1-14(2,3)12-11-10-17(7)8-9-18(11)16-13(12)15(4,5)6;1-14(2,3)12-13(15(4,5)6)17-10-8-7-9-11(17)16-12;2*1-14(2,3)12-11-9-7-8-10-17(11)16-13(12)15(4,5)6;1-13(2,3)11-10-9-15-7-8-17(10)16-12(11)14(4,5)6;1-13(2,3)11-10-9-17-8-7-16(10)15-12(11)14(4,5)6;1-13(2,3)11-12(14(4,5)6)16-9-7-8-10(16)15-11;1-13(2,3)11-10-8-7-9-16(10)15-12(11)14(4,5)6;1-12(2,3)10-9-7-16-8-15(9)14-11(10)13(4,5)6;1-10(2,3)8-9(11(4,5)6)13-7-12-8;1-10(2,3)8-7-12-13-9(8)11(4,5)6;;/h10-12H2,1-9H3;8-10H2,1-7H3;8-10H2,1-7H3;2*7-10H2,1-6H3;7-10H,1-6H3;15H,7-9H2,1-6H3;7-9H2,1-6H3;2*7-9H2,1-6H3;7-8H2,1-6H3;2*7H,1-6H3,(H,12,13);;
InChIKeyUWTZOQUVJASBNX-UHFFFAOYSA-N
XLogP42.92
TPSA327.21 Ų
H-Bond Donors3
H-Bond Acceptors31
Rotatable Bonds
Heavy Atoms223
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003094.50
LogP ≤ 542.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 165001372?
The IUPAC name of CID 165001372 (CID 165001372) is not available.
What is the SMILES notation for CID 165001372?
The canonical SMILES for CID 165001372 is CC(=O)N1CCn2nc(C(C)(C)C)c(C(C)(C)C)c2C1.CC(C)(C)OC(=O)N1CCn2nc(C(C)(C)C)c(C(C)(C)C)c2C1.CC(C)(C)c1cn[nH]c1C(C)(C)C.CC(C)(C)c1nc2n(c1C(C)(C)C)CCC2.CC(C)(C)c1nc2n(c1C(C)(C)C)CCCC2.CC(C)(C)c1nc[nH]c1C(C)(C)C.CC(C)(C)c1nn2c(c1C(C)(C)C)CCC2.CC(C)(C)c1nn2c(c1C(C)(C)C)CCCC2.CC(C)(C)c1nn2c(c1C(C)(C)C)CNCC2.CC(C)(C)c1nn2c(c1C(C)(C)C)COCC2.CC(C)(C)c1nn2c(c1C(C)(C)C)CSC2.CC(C)(C)c1nn2ccccc2c1C(C)(C)C.CN1CCn2nc(C(C)(C)C)c(C(C)(C)C)c2C1.[B].[B].
What is the InChIKey of CID 165001372?
The InChIKey is UWTZOQUVJASBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O2.C16H27N3O.C15H27N3.2C15H26N2.C15H22N2.C14H25N3.C14H24N2O.2C14H24N2.C13H22N2S.2C11H20N2.2B/c1-17(2,3)14-13-12-21(16(23)24-19(7,8)9)10-11-22(13)20-15(14)18(4,5)6;1-11(20)18-8-9-19-12(10-18)13(15(2,3)4)14(17-19)16(5,6)7;1-14(2,3)12-11-10-17(7)8-9-18(11)16-13(12)15(4,5)6;1-14(2,3)12-13(15(4,5)6)17-10-8-7-9-11(17)16-12;2*1-14(2,3)12-11-9-7-8-10-17(11)16-13(12)15(4,5)6;1-13(2,3)11-10-9-15-7-8-17(10)16-12(11)14(4,5)6;1-13(2,3)11-10-9-17-8-7-16(10)15-12(11)14(4,5)6;1-13(2,3)11-12(14(4,5)6)16-9-7-8-10(16)15-11;1-13(2,3)11-10-8-7-9-16(10)15-12(11)14(4,5)6;1-12(2,3)10-9-7-16-8-15(9)14-11(10)13(4,5)6;1-10(2,3)8-9(11(4,5)6)13-7-12-8;1-10(2,3)8-7-12-13-9(8)11(4,5)6;;/h10-12H2,1-9H3;8-10H2,1-7H3;8-10H2,1-7H3;2*7-10H2,1-6H3;7-10H,1-6H3;15H,7-9H2,1-6H3;7-9H2,1-6H3;2*7-9H2,1-6H3;7-8H2,1-6H3;2*7H,1-6H3,(H,12,13);;.
What are the key properties of CID 165001372?
CID 165001372 has a molecular weight of 3094.50 g/mol, XLogP of 42.92, 0 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165001372 is sourced from PubChem (CID 165001372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).