CID 159767009

C105H141BF3N8O11Si2 — CID 159767009

IUPAC—
SMILESC.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[Si](C)(C)C(C)(C)C)c4ccccc4)N3C(=O)OC(C)(C)C)cc2)cnc1F.[B]
InChIInChI=1S/C38H52FN3O4Si.C30H43NO5Si.C28H31FN2O2.C8H11FN2.CH4.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;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);3-9,11-12,14,17,21,25-26,32H,10,13,15-16,18H2,1-2H3;3,5,10H,4H2,1-2H3;1H4;/t31-,32+,33+;24-,25+,26+;21-,25-,26+;;;/m000.../s1
InChIKeyVJEYWRSVWZMPGA-PCYYPLSTSA-N
MW1815.31 g/mol
LogP23.33
Rot. Bonds25

About CID 159767009

CID 159767009 (PubChem CID 159767009) has the molecular formula C105H141BF3N8O11Si2 and a molecular weight of 1815.31 g/mol.

Molecular Properties

Compound NameCID 159767009
PubChem CID159767009
Molecular FormulaC105H141BF3N8O11Si2
Molecular Weight1815.31 g/mol
Exact Mass1814.03
IUPAC Name—
SMILESC.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[Si](C)(C)C(C)(C)C)c4ccccc4)N3C(=O)OC(C)(C)C)cc2)cnc1F.[B]
InChIInChI=1S/C38H52FN3O4Si.C30H43NO5Si.C28H31FN2O2.C8H11FN2.CH4.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;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);3-9,11-12,14,17,21,25-26,32H,10,13,15-16,18H2,1-2H3;3,5,10H,4H2,1-2H3;1H4;/t31-,32+,33+;24-,25+,26+;21-,25-,26+;;;/m000.../s1
InChIKeyVJEYWRSVWZMPGA-PCYYPLSTSA-N
XLogP23.33
TPSA226.39 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001815.31
LogP ≤ 523.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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 159767009?
The IUPAC name of CID 159767009 (CID 159767009) is not available.
What is the SMILES notation for CID 159767009?
The canonical SMILES for CID 159767009 is C.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[Si](C)(C)C(C)(C)C)c4ccccc4)N3C(=O)OC(C)(C)C)cc2)cnc1F.[B].
What is the InChIKey of CID 159767009?
The InChIKey is VJEYWRSVWZMPGA-PCYYPLSTSA-N. The full InChI is InChI=1S/C38H52FN3O4Si.C30H43NO5Si.C28H31FN2O2.C8H11FN2.CH4.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;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);3-9,11-12,14,17,21,25-26,32H,10,13,15-16,18H2,1-2H3;3,5,10H,4H2,1-2H3;1H4;/t31-,32+,33+;24-,25+,26+;21-,25-,26+;;;/m000.../s1.
What are the key properties of CID 159767009?
CID 159767009 has a molecular weight of 1815.31 g/mol, XLogP of 23.33, 25 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159767009 is sourced from PubChem (CID 159767009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).