CID 160847091

C104H140BN8O11Si2 — CID 160847091

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.CCN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CCN(Cc1cccnc1)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.CCNCc1cccnc1.[B]
InChIInChI=1S/C38H53N3O4Si.C30H43NO5Si.C28H32N2O2.C8H12N2.B/c1-10-40(27-29-15-14-24-39-26-29)35(42)31-20-18-28(19-21-31)25-32-22-23-33(41(32)36(43)44-37(2,3)4)34(30-16-12-11-13-17-30)45-46(8,9)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;1-2-30(20-23-7-6-16-29-19-23)28(32)25-13-10-21(11-14-25)17-22-12-15-26(18-22)27(31)24-8-4-3-5-9-24;1-2-9-6-8-4-3-5-10-7-8;/h11-21,24,26,32-34H,10,22-23,25,27H2,1-9H3;9-17,24-26H,18-20H2,1-8H3,(H,32,33);3-11,13-14,16,19,22,26-27,31H,2,12,15,17-18,20H2,1H3;3-5,7,9H,2,6H2,1H3;/t32-,33+,34+;24-,25+,26+;22-,26-,27+;;/m000../s1
InChIKeyBPTCQYVQEWROSR-LBVSNHIUSA-N
MW1745.29 g/mol
LogP22.52
Rot. Bonds28

About CID 160847091

CID 160847091 (PubChem CID 160847091) has the molecular formula C104H140BN8O11Si2 and a molecular weight of 1745.29 g/mol.

Molecular Properties

Compound NameCID 160847091
PubChem CID160847091
Molecular FormulaC104H140BN8O11Si2
Molecular Weight1745.29 g/mol
Exact Mass1744.03
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.CCN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CCN(Cc1cccnc1)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.CCNCc1cccnc1.[B]
InChIInChI=1S/C38H53N3O4Si.C30H43NO5Si.C28H32N2O2.C8H12N2.B/c1-10-40(27-29-15-14-24-39-26-29)35(42)31-20-18-28(19-21-31)25-32-22-23-33(41(32)36(43)44-37(2,3)4)34(30-16-12-11-13-17-30)45-46(8,9)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;1-2-30(20-23-7-6-16-29-19-23)28(32)25-13-10-21(11-14-25)17-22-12-15-26(18-22)27(31)24-8-4-3-5-9-24;1-2-9-6-8-4-3-5-10-7-8;/h11-21,24,26,32-34H,10,22-23,25,27H2,1-9H3;9-17,24-26H,18-20H2,1-8H3,(H,32,33);3-11,13-14,16,19,22,26-27,31H,2,12,15,17-18,20H2,1H3;3-5,7,9H,2,6H2,1H3;/t32-,33+,34+;24-,25+,26+;22-,26-,27+;;/m000../s1
InChIKeyBPTCQYVQEWROSR-LBVSNHIUSA-N
XLogP22.52
TPSA226.39 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001745.29
LogP ≤ 522.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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 160847091?
The IUPAC name of CID 160847091 (CID 160847091) is not available.
What is the SMILES notation for CID 160847091?
The canonical SMILES for CID 160847091 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.CCN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CCN(Cc1cccnc1)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.CCNCc1cccnc1.[B].
What is the InChIKey of CID 160847091?
The InChIKey is BPTCQYVQEWROSR-LBVSNHIUSA-N. The full InChI is InChI=1S/C38H53N3O4Si.C30H43NO5Si.C28H32N2O2.C8H12N2.B/c1-10-40(27-29-15-14-24-39-26-29)35(42)31-20-18-28(19-21-31)25-32-22-23-33(41(32)36(43)44-37(2,3)4)34(30-16-12-11-13-17-30)45-46(8,9)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;1-2-30(20-23-7-6-16-29-19-23)28(32)25-13-10-21(11-14-25)17-22-12-15-26(18-22)27(31)24-8-4-3-5-9-24;1-2-9-6-8-4-3-5-10-7-8;/h11-21,24,26,32-34H,10,22-23,25,27H2,1-9H3;9-17,24-26H,18-20H2,1-8H3,(H,32,33);3-11,13-14,16,19,22,26-27,31H,2,12,15,17-18,20H2,1H3;3-5,7,9H,2,6H2,1H3;/t32-,33+,34+;24-,25+,26+;22-,26-,27+;;/m000../s1.
What are the key properties of CID 160847091?
CID 160847091 has a molecular weight of 1745.29 g/mol, XLogP of 22.52, 28 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160847091 is sourced from PubChem (CID 160847091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).