CID 159737315

C132H168BF4N10O13Si2 — CID 159737315

IUPAC—
SMILESCC(C)(C)OC(=O)N1[C@H](Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.CNCc1cnc(F)c(C)c1.Cc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)C3)cc2)cnc1F.Cc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)C3)cc2)cnc1F.Cc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c4ccccc4)N3C(=O)OC(C)(C)C)cc2)cnc1F.[B]
InChIInChI=1S/C38H52FN3O4Si.C30H43NO5Si.2C28H31FN2O2.C8H11FN2.B/c1-26-22-28(24-40-34(26)39)25-41(8)35(43)30-18-16-27(17-19-30)23-31-20-21-32(42(31)36(44)45-37(2,3)4)33(29-14-12-11-13-15-29)46-47(9,10)38(5,6)7;1-29(2,3)35-28(34)31-24(20-21-14-16-23(17-15-21)27(32)33)18-19-25(31)26(22-12-10-9-11-13-22)36-37(7,8)30(4,5)6;2*1-19-14-22(17-30-27(19)29)18-31(2)28(33)24-11-8-20(9-12-24)15-21-10-13-25(16-21)26(32)23-6-4-3-5-7-23;1-6-3-7(4-10-2)5-11-8(6)9;/h11-19,22,24,31-33H,20-21,23,25H2,1-10H3;9-17,24-26H,18-20H2,1-8H3,(H,32,33);2*3-9,11-12,14,17,21,25-26,32H,10,13,15-16,18H2,1-2H3;3,5,10H,4H2,1-2H3;/t31-,32+,33+;24-,25+,26+;2*21-,25-,26+;;/m0000../s1
InChIKeyNYXAPWQDPLJIFW-FLJVEHDISA-N
MW2245.83 g/mol
LogP28.19
Rot. Bonds32

About CID 159737315

CID 159737315 (PubChem CID 159737315) has the molecular formula C132H168BF4N10O13Si2 and a molecular weight of 2245.83 g/mol.

Molecular Properties

Compound NameCID 159737315
PubChem CID159737315
Molecular FormulaC132H168BF4N10O13Si2
Molecular Weight2245.83 g/mol
Exact Mass2244.24
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1[C@H](Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.CNCc1cnc(F)c(C)c1.Cc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)C3)cc2)cnc1F.Cc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)C3)cc2)cnc1F.Cc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c4ccccc4)N3C(=O)OC(C)(C)C)cc2)cnc1F.[B]
InChIInChI=1S/C38H52FN3O4Si.C30H43NO5Si.2C28H31FN2O2.C8H11FN2.B/c1-26-22-28(24-40-34(26)39)25-41(8)35(43)30-18-16-27(17-19-30)23-31-20-21-32(42(31)36(44)45-37(2,3)4)33(29-14-12-11-13-15-29)46-47(9,10)38(5,6)7;1-29(2,3)35-28(34)31-24(20-21-14-16-23(17-15-21)27(32)33)18-19-25(31)26(22-12-10-9-11-13-22)36-37(7,8)30(4,5)6;2*1-19-14-22(17-30-27(19)29)18-31(2)28(33)24-11-8-20(9-12-24)15-21-10-13-25(16-21)26(32)23-6-4-3-5-7-23;1-6-3-7(4-10-2)5-11-8(6)9;/h11-19,22,24,31-33H,20-21,23,25H2,1-10H3;9-17,24-26H,18-20H2,1-8H3,(H,32,33);2*3-9,11-12,14,17,21,25-26,32H,10,13,15-16,18H2,1-2H3;3,5,10H,4H2,1-2H3;/t31-,32+,33+;24-,25+,26+;2*21-,25-,26+;;/m0000../s1
InChIKeyNYXAPWQDPLJIFW-FLJVEHDISA-N
XLogP28.19
TPSA279.82 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002245.83
LogP ≤ 528.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159737315?
The IUPAC name of CID 159737315 (CID 159737315) is not available.
What is the SMILES notation for CID 159737315?
The canonical SMILES for CID 159737315 is CC(C)(C)OC(=O)N1[C@H](Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.CNCc1cnc(F)c(C)c1.Cc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)C3)cc2)cnc1F.Cc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)C3)cc2)cnc1F.Cc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c4ccccc4)N3C(=O)OC(C)(C)C)cc2)cnc1F.[B].
What is the InChIKey of CID 159737315?
The InChIKey is NYXAPWQDPLJIFW-FLJVEHDISA-N. The full InChI is InChI=1S/C38H52FN3O4Si.C30H43NO5Si.2C28H31FN2O2.C8H11FN2.B/c1-26-22-28(24-40-34(26)39)25-41(8)35(43)30-18-16-27(17-19-30)23-31-20-21-32(42(31)36(44)45-37(2,3)4)33(29-14-12-11-13-15-29)46-47(9,10)38(5,6)7;1-29(2,3)35-28(34)31-24(20-21-14-16-23(17-15-21)27(32)33)18-19-25(31)26(22-12-10-9-11-13-22)36-37(7,8)30(4,5)6;2*1-19-14-22(17-30-27(19)29)18-31(2)28(33)24-11-8-20(9-12-24)15-21-10-13-25(16-21)26(32)23-6-4-3-5-7-23;1-6-3-7(4-10-2)5-11-8(6)9;/h11-19,22,24,31-33H,20-21,23,25H2,1-10H3;9-17,24-26H,18-20H2,1-8H3,(H,32,33);2*3-9,11-12,14,17,21,25-26,32H,10,13,15-16,18H2,1-2H3;3,5,10H,4H2,1-2H3;/t31-,32+,33+;24-,25+,26+;2*21-,25-,26+;;/m0000../s1.
What are the key properties of CID 159737315?
CID 159737315 has a molecular weight of 2245.83 g/mol, XLogP of 28.19, 32 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159737315 is sourced from PubChem (CID 159737315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).