CID 160912515

C69H73BFN14O9U — CID 160912515

IUPAC—
SMILESNCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.Nc1nc(OCc2ccc(CNC(=O)C3CCN(C(=O)OCC4c5ccccc5-c5ccccc54)CC3)cc2)c2[nH]cnc2n1.O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1.[2H]CF.[3H][B][3H].[U]
InChIInChI=1S/C34H33N7O4.C21H21NO4.C13H14N6O.CH3F.BH2.U/c35-33-39-30-29(37-20-38-30)32(40-33)44-18-22-11-9-21(10-12-22)17-36-31(42)23-13-15-41(16-14-23)34(43)45-19-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28;23-20(24)14-9-11-22(12-10-14)21(25)26-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19;14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;1-2;;/h1-12,20,23,28H,13-19H2,(H,36,42)(H3,35,37,38,39,40);1-8,14,19H,9-13H2,(H,23,24);1-4,7H,5-6,14H2,(H3,15,16,17,18,19);1H3;1H2;/i;;;1D;1T2;
InChIKeyQXRDYHZCLIVCNH-VVBQPRFJSA-N
MW1515.29 g/mol
LogP9.17
Rot. Bonds15

About CID 160912515

CID 160912515 (PubChem CID 160912515) has the molecular formula C69H73BFN14O9U and a molecular weight of 1515.29 g/mol.

Molecular Properties

Compound NameCID 160912515
PubChem CID160912515
Molecular FormulaC69H73BFN14O9U
Molecular Weight1515.29 g/mol
Exact Mass1514.65
IUPAC Name—
SMILESNCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.Nc1nc(OCc2ccc(CNC(=O)C3CCN(C(=O)OCC4c5ccccc5-c5ccccc54)CC3)cc2)c2[nH]cnc2n1.O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1.[2H]CF.[3H][B][3H].[U]
InChIInChI=1S/C34H33N7O4.C21H21NO4.C13H14N6O.CH3F.BH2.U/c35-33-39-30-29(37-20-38-30)32(40-33)44-18-22-11-9-21(10-12-22)17-36-31(42)23-13-15-41(16-14-23)34(43)45-19-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28;23-20(24)14-9-11-22(12-10-14)21(25)26-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19;14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;1-2;;/h1-12,20,23,28H,13-19H2,(H,36,42)(H3,35,37,38,39,40);1-8,14,19H,9-13H2,(H,23,24);1-4,7H,5-6,14H2,(H3,15,16,17,18,19);1H3;1H2;/i;;;1D;1T2;
InChIKeyQXRDYHZCLIVCNH-VVBQPRFJSA-N
XLogP9.17
TPSA330.92 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001515.29
LogP ≤ 59.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

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 160912515?
The IUPAC name of CID 160912515 (CID 160912515) is not available.
What is the SMILES notation for CID 160912515?
The canonical SMILES for CID 160912515 is NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.Nc1nc(OCc2ccc(CNC(=O)C3CCN(C(=O)OCC4c5ccccc5-c5ccccc54)CC3)cc2)c2[nH]cnc2n1.O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1.[2H]CF.[3H][B][3H].[U].
What is the InChIKey of CID 160912515?
The InChIKey is QXRDYHZCLIVCNH-VVBQPRFJSA-N. The full InChI is InChI=1S/C34H33N7O4.C21H21NO4.C13H14N6O.CH3F.BH2.U/c35-33-39-30-29(37-20-38-30)32(40-33)44-18-22-11-9-21(10-12-22)17-36-31(42)23-13-15-41(16-14-23)34(43)45-19-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28;23-20(24)14-9-11-22(12-10-14)21(25)26-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19;14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;1-2;;/h1-12,20,23,28H,13-19H2,(H,36,42)(H3,35,37,38,39,40);1-8,14,19H,9-13H2,(H,23,24);1-4,7H,5-6,14H2,(H3,15,16,17,18,19);1H3;1H2;/i;;;1D;1T2;.
What are the key properties of CID 160912515?
CID 160912515 has a molecular weight of 1515.29 g/mol, XLogP of 9.17, 15 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160912515 is sourced from PubChem (CID 160912515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).