CID 160967158

C105H144BF3N7O11Si2 — CID 160967158

IUPAC—
SMILESC.C.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.CN(Cc1cncc(F)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CN(Cc1cncc(F)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccccc3)N2C(=O)OC(C)(C)C)cc1.CNCc1cccc(F)c1.[B]
InChIInChI=1S/C37H50FN3O4Si.C30H43NO5Si.C27H29FN2O2.C8H10FN.3CH4.B/c1-36(2,3)44-35(43)41-31(19-20-32(41)33(28-13-11-10-12-14-28)45-46(8,9)37(4,5)6)22-26-15-17-29(18-16-26)34(42)40(7)25-27-21-30(38)24-39-23-27;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;1-30(18-21-15-25(28)17-29-16-21)27(32)23-10-7-19(8-11-23)13-20-9-12-24(14-20)26(31)22-5-3-2-4-6-22;1-10-6-7-3-2-4-8(9)5-7;;;;/h10-18,21,23-24,31-33H,19-20,22,25H2,1-9H3;9-17,24-26H,18-20H2,1-8H3,(H,32,33);2-8,10-11,15-17,20,24,26,31H,9,12-14,18H2,1H3;2-5,10H,6H2,1H3;3*1H4;/t31-,32+,33+;24-,25+,26+;20-,24-,26+;;;;;/m000...../s1
InChIKeyCOUGFWLJXXGWEL-KLPGOHGVSA-N
MW1804.32 g/mol
LogP24.28
Rot. Bonds25

About CID 160967158

CID 160967158 (PubChem CID 160967158) has the molecular formula C105H144BF3N7O11Si2 and a molecular weight of 1804.32 g/mol.

Molecular Properties

Compound NameCID 160967158
PubChem CID160967158
Molecular FormulaC105H144BF3N7O11Si2
Molecular Weight1804.32 g/mol
Exact Mass1803.05
IUPAC Name—
SMILESC.C.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.CN(Cc1cncc(F)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CN(Cc1cncc(F)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccccc3)N2C(=O)OC(C)(C)C)cc1.CNCc1cccc(F)c1.[B]
InChIInChI=1S/C37H50FN3O4Si.C30H43NO5Si.C27H29FN2O2.C8H10FN.3CH4.B/c1-36(2,3)44-35(43)41-31(19-20-32(41)33(28-13-11-10-12-14-28)45-46(8,9)37(4,5)6)22-26-15-17-29(18-16-26)34(42)40(7)25-27-21-30(38)24-39-23-27;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;1-30(18-21-15-25(28)17-29-16-21)27(32)23-10-7-19(8-11-23)13-20-9-12-24(14-20)26(31)22-5-3-2-4-6-22;1-10-6-7-3-2-4-8(9)5-7;;;;/h10-18,21,23-24,31-33H,19-20,22,25H2,1-9H3;9-17,24-26H,18-20H2,1-8H3,(H,32,33);2-8,10-11,15-17,20,24,26,31H,9,12-14,18H2,1H3;2-5,10H,6H2,1H3;3*1H4;/t31-,32+,33+;24-,25+,26+;20-,24-,26+;;;;;/m000...../s1
InChIKeyCOUGFWLJXXGWEL-KLPGOHGVSA-N
XLogP24.28
TPSA213.50 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001804.32
LogP ≤ 524.28
H-Bond Donors ≤ 53
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 160967158?
The IUPAC name of CID 160967158 (CID 160967158) is not available.
What is the SMILES notation for CID 160967158?
The canonical SMILES for CID 160967158 is C.C.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.CN(Cc1cncc(F)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CN(Cc1cncc(F)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccccc3)N2C(=O)OC(C)(C)C)cc1.CNCc1cccc(F)c1.[B].
What is the InChIKey of CID 160967158?
The InChIKey is COUGFWLJXXGWEL-KLPGOHGVSA-N. The full InChI is InChI=1S/C37H50FN3O4Si.C30H43NO5Si.C27H29FN2O2.C8H10FN.3CH4.B/c1-36(2,3)44-35(43)41-31(19-20-32(41)33(28-13-11-10-12-14-28)45-46(8,9)37(4,5)6)22-26-15-17-29(18-16-26)34(42)40(7)25-27-21-30(38)24-39-23-27;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;1-30(18-21-15-25(28)17-29-16-21)27(32)23-10-7-19(8-11-23)13-20-9-12-24(14-20)26(31)22-5-3-2-4-6-22;1-10-6-7-3-2-4-8(9)5-7;;;;/h10-18,21,23-24,31-33H,19-20,22,25H2,1-9H3;9-17,24-26H,18-20H2,1-8H3,(H,32,33);2-8,10-11,15-17,20,24,26,31H,9,12-14,18H2,1H3;2-5,10H,6H2,1H3;3*1H4;/t31-,32+,33+;24-,25+,26+;20-,24-,26+;;;;;/m000...../s1.
What are the key properties of CID 160967158?
CID 160967158 has a molecular weight of 1804.32 g/mol, XLogP of 24.28, 25 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160967158 is sourced from PubChem (CID 160967158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).