CID 159823969

C145H199BBr2N11O19Si3 — CID 159823969

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(Br)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.CNCc1cncc(Br)c1.COC(=O)c1cncc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)C3)cc2)c1.COC(=O)c1cncc(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)c1.[B]
InChIInChI=1S/C39H53N3O6Si.C37H50BrN3O4Si.C30H43NO5Si.C29H32N2O4.C7H9BrN2.3CH4.B/c1-38(2,3)47-37(45)42-32(20-21-33(42)34(29-14-12-11-13-15-29)48-49(9,10)39(4,5)6)23-27-16-18-30(19-17-27)35(43)41(7)26-28-22-31(25-40-24-28)36(44)46-8;1-36(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;1-31(19-22-16-26(18-30-17-22)29(34)35-2)28(33)24-11-8-20(9-12-24)14-21-10-13-25(15-21)27(32)23-6-4-3-5-7-23;1-9-3-6-2-7(8)5-10-4-6;;;;/h11-19,22,24-25,32-34H,20-21,23,26H2,1-10H3;10-18,21,23-24,31-33H,19-20,22,25H2,1-9H3;9-17,24-26H,18-20H2,1-8H3,(H,32,33);3-9,11-12,16-18,21,25,27,32H,10,13-15,19H2,1-2H3;2,4-5,9H,3H2,1H3;3*1H4;/t32-,33+,34+;31-,32+,33+;24-,25+,26+;21-,25-,27+;;;;;/m0000...../s1
InChIKeyJGVGKBWEFBZFQY-USEYNKQQSA-N
MW2655.12 g/mol
LogP32.79
Rot. Bonds36

About CID 159823969

CID 159823969 (PubChem CID 159823969) has the molecular formula C145H199BBr2N11O19Si3 and a molecular weight of 2655.12 g/mol.

Molecular Properties

Compound NameCID 159823969
PubChem CID159823969
Molecular FormulaC145H199BBr2N11O19Si3
Molecular Weight2655.12 g/mol
Exact Mass2651.27
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(Br)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.CNCc1cncc(Br)c1.COC(=O)c1cncc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)C3)cc2)c1.COC(=O)c1cncc(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)c1.[B]
InChIInChI=1S/C39H53N3O6Si.C37H50BrN3O4Si.C30H43NO5Si.C29H32N2O4.C7H9BrN2.3CH4.B/c1-38(2,3)47-37(45)42-32(20-21-33(42)34(29-14-12-11-13-15-29)48-49(9,10)39(4,5)6)23-27-16-18-30(19-17-27)35(43)41(7)26-28-22-31(25-40-24-28)36(44)46-8;1-36(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;1-31(19-22-16-26(18-30-17-22)29(34)35-2)28(33)24-11-8-20(9-12-24)14-21-10-13-25(15-21)27(32)23-6-4-3-5-7-23;1-9-3-6-2-7(8)5-10-4-6;;;;/h11-19,22,24-25,32-34H,20-21,23,26H2,1-10H3;10-18,21,23-24,31-33H,19-20,22,25H2,1-9H3;9-17,24-26H,18-20H2,1-8H3,(H,32,33);3-9,11-12,16-18,21,25,27,32H,10,13-15,19H2,1-2H3;2,4-5,9H,3H2,1H3;3*1H4;/t32-,33+,34+;31-,32+,33+;24-,25+,26+;21-,25-,27+;;;;;/m0000...../s1
InChIKeyJGVGKBWEFBZFQY-USEYNKQQSA-N
XLogP32.79
TPSA350.96 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds36
Heavy Atoms181
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002655.12
LogP ≤ 532.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159823969?
The IUPAC name of CID 159823969 (CID 159823969) is not available.
What is the SMILES notation for CID 159823969?
The canonical SMILES for CID 159823969 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(Br)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.CNCc1cncc(Br)c1.COC(=O)c1cncc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)C3)cc2)c1.COC(=O)c1cncc(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)c1.[B].
What is the InChIKey of CID 159823969?
The InChIKey is JGVGKBWEFBZFQY-USEYNKQQSA-N. The full InChI is InChI=1S/C39H53N3O6Si.C37H50BrN3O4Si.C30H43NO5Si.C29H32N2O4.C7H9BrN2.3CH4.B/c1-38(2,3)47-37(45)42-32(20-21-33(42)34(29-14-12-11-13-15-29)48-49(9,10)39(4,5)6)23-27-16-18-30(19-17-27)35(43)41(7)26-28-22-31(25-40-24-28)36(44)46-8;1-36(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;1-31(19-22-16-26(18-30-17-22)29(34)35-2)28(33)24-11-8-20(9-12-24)14-21-10-13-25(15-21)27(32)23-6-4-3-5-7-23;1-9-3-6-2-7(8)5-10-4-6;;;;/h11-19,22,24-25,32-34H,20-21,23,26H2,1-10H3;10-18,21,23-24,31-33H,19-20,22,25H2,1-9H3;9-17,24-26H,18-20H2,1-8H3,(H,32,33);3-9,11-12,16-18,21,25,27,32H,10,13-15,19H2,1-2H3;2,4-5,9H,3H2,1H3;3*1H4;/t32-,33+,34+;31-,32+,33+;24-,25+,26+;21-,25-,27+;;;;;/m0000...../s1.
What are the key properties of CID 159823969?
CID 159823969 has a molecular weight of 2655.12 g/mol, XLogP of 32.79, 36 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159823969 is sourced from PubChem (CID 159823969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).