CID 157477256

C87H106BF9N11O9Si — CID 157477256

IUPAC—
SMILESCC(C)(C)OC(=O)N1C(Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.CN(Cc1cc(C(F)(F)F)n[nH]1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CN(Cc1cc(C(F)(F)F)n[nH]1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1.CNCc1cc(C(F)(F)F)n[nH]1.[B]
InChIInChI=1S/C30H43NO5Si.C26H28F3N3O2.C25H27F3N4O2.C6H8F3N3.B/c1-29(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;1-32(16-22-15-23(31-30-22)26(27,28)29)25(34)20-10-7-17(8-11-20)13-18-9-12-21(14-18)24(33)19-5-3-2-4-6-19;1-32(15-20-14-22(31-30-20)25(26,27)28)24(34)18-9-7-16(8-10-18)13-19-11-12-21(29-19)23(33)17-5-3-2-4-6-17;1-10-3-4-2-5(12-11-4)6(7,8)9;/h9-17,24-26H,18-20H2,1-8H3,(H,32,33);2-8,10-11,15,18,21,24,33H,9,12-14,16H2,1H3,(H,30,31);2-10,14,19,21,23,29,33H,11-13,15H2,1H3,(H,30,31);2,10H,3H2,1H3,(H,11,12);/t24?,25-,26-;18-,21-,24+;19-,21+,23+;;/m100../s1
InChIKeyVWFMHVHPZFZUOI-ZLJWJRDQSA-N
MW1659.75 g/mol
LogP17.72
Rot. Bonds23

About CID 157477256

CID 157477256 (PubChem CID 157477256) has the molecular formula C87H106BF9N11O9Si and a molecular weight of 1659.75 g/mol.

Molecular Properties

Compound NameCID 157477256
PubChem CID157477256
Molecular FormulaC87H106BF9N11O9Si
Molecular Weight1659.75 g/mol
Exact Mass1658.79
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1C(Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.CN(Cc1cc(C(F)(F)F)n[nH]1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CN(Cc1cc(C(F)(F)F)n[nH]1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1.CNCc1cc(C(F)(F)F)n[nH]1.[B]
InChIInChI=1S/C30H43NO5Si.C26H28F3N3O2.C25H27F3N4O2.C6H8F3N3.B/c1-29(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;1-32(16-22-15-23(31-30-22)26(27,28)29)25(34)20-10-7-17(8-11-20)13-18-9-12-21(14-18)24(33)19-5-3-2-4-6-19;1-32(15-20-14-22(31-30-20)25(26,27)28)24(34)18-9-7-16(8-10-18)13-19-11-12-21(29-19)23(33)17-5-3-2-4-6-17;1-10-3-4-2-5(12-11-4)6(7,8)9;/h9-17,24-26H,18-20H2,1-8H3,(H,32,33);2-8,10-11,15,18,21,24,33H,9,12-14,16H2,1H3,(H,30,31);2-10,14,19,21,23,29,33H,11-13,15H2,1H3,(H,30,31);2,10H,3H2,1H3,(H,11,12);/t24?,25-,26-;18-,21-,24+;19-,21+,23+;;/m100../s1
InChIKeyVWFMHVHPZFZUOI-ZLJWJRDQSA-N
XLogP17.72
TPSA267.25 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001659.75
LogP ≤ 517.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

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 157477256?
The IUPAC name of CID 157477256 (CID 157477256) is not available.
What is the SMILES notation for CID 157477256?
The canonical SMILES for CID 157477256 is CC(C)(C)OC(=O)N1C(Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.CN(Cc1cc(C(F)(F)F)n[nH]1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CN(Cc1cc(C(F)(F)F)n[nH]1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1.CNCc1cc(C(F)(F)F)n[nH]1.[B].
What is the InChIKey of CID 157477256?
The InChIKey is VWFMHVHPZFZUOI-ZLJWJRDQSA-N. The full InChI is InChI=1S/C30H43NO5Si.C26H28F3N3O2.C25H27F3N4O2.C6H8F3N3.B/c1-29(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;1-32(16-22-15-23(31-30-22)26(27,28)29)25(34)20-10-7-17(8-11-20)13-18-9-12-21(14-18)24(33)19-5-3-2-4-6-19;1-32(15-20-14-22(31-30-20)25(26,27)28)24(34)18-9-7-16(8-10-18)13-19-11-12-21(29-19)23(33)17-5-3-2-4-6-17;1-10-3-4-2-5(12-11-4)6(7,8)9;/h9-17,24-26H,18-20H2,1-8H3,(H,32,33);2-8,10-11,15,18,21,24,33H,9,12-14,16H2,1H3,(H,30,31);2-10,14,19,21,23,29,33H,11-13,15H2,1H3,(H,30,31);2,10H,3H2,1H3,(H,11,12);/t24?,25-,26-;18-,21-,24+;19-,21+,23+;;/m100../s1.
What are the key properties of CID 157477256?
CID 157477256 has a molecular weight of 1659.75 g/mol, XLogP of 17.72, 23 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157477256 is sourced from PubChem (CID 157477256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).