CID 158192482

C128H169BN9O15Si2 — CID 158192482

IUPAC—
SMILESC.C.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(Cc1cccc(=O)[nH]1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CN(Cc1cccc(=O)[nH]1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CNCc1cccc(OC)n1.COc1cccc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c4ccccc4)C3)cc2)n1.[B]
InChIInChI=1S/C34H46N2O3Si.C30H43NO5Si.2C27H30N2O3.C8H12N2O.2CH4.B/c1-34(2,3)40(6,7)39-32(27-12-9-8-10-13-27)29-21-18-26(23-29)22-25-16-19-28(20-17-25)33(37)36(4)24-30-14-11-15-31(35-30)38-5;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;2*1-29(18-24-8-5-9-25(30)28-24)27(32)22-13-10-19(11-14-22)16-20-12-15-23(17-20)26(31)21-6-3-2-4-7-21;1-9-6-7-4-3-5-8(10-7)11-2;;;/h8-17,19-20,26,29,32H,18,21-24H2,1-7H3;9-17,24-26H,18-20H2,1-8H3,(H,32,33);2*2-11,13-14,20,23,26,31H,12,15-18H2,1H3,(H,28,30);3-5,9H,6H2,1-2H3;2*1H4;/t26-,29-,32+;24?,25-,26-;2*20-,23-,26+;;;;/m0100..../s1
InChIKeyCJBUNXOPZORFJM-CDCJKOOASA-N
MW2140.79 g/mol
LogP25.92
Rot. Bonds34

About CID 158192482

CID 158192482 (PubChem CID 158192482) has the molecular formula C128H169BN9O15Si2 and a molecular weight of 2140.79 g/mol.

Molecular Properties

Compound NameCID 158192482
PubChem CID158192482
Molecular FormulaC128H169BN9O15Si2
Molecular Weight2140.79 g/mol
Exact Mass2139.24
IUPAC Name—
SMILESC.C.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(Cc1cccc(=O)[nH]1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CN(Cc1cccc(=O)[nH]1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CNCc1cccc(OC)n1.COc1cccc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c4ccccc4)C3)cc2)n1.[B]
InChIInChI=1S/C34H46N2O3Si.C30H43NO5Si.2C27H30N2O3.C8H12N2O.2CH4.B/c1-34(2,3)40(6,7)39-32(27-12-9-8-10-13-27)29-21-18-26(23-29)22-25-16-19-28(20-17-25)33(37)36(4)24-30-14-11-15-31(35-30)38-5;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;2*1-29(18-24-8-5-9-25(30)28-24)27(32)22-13-10-19(11-14-22)16-20-12-15-23(17-20)26(31)21-6-3-2-4-7-21;1-9-6-7-4-3-5-8(10-7)11-2;;;/h8-17,19-20,26,29,32H,18,21-24H2,1-7H3;9-17,24-26H,18-20H2,1-8H3,(H,32,33);2*2-11,13-14,20,23,26,31H,12,15-18H2,1H3,(H,28,30);3-5,9H,6H2,1-2H3;2*1H4;/t26-,29-,32+;24?,25-,26-;2*20-,23-,26+;;;;/m0100..../s1
InChIKeyCJBUNXOPZORFJM-CDCJKOOASA-N
XLogP25.92
TPSA308.68 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002140.79
LogP ≤ 525.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

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 158192482?
The IUPAC name of CID 158192482 (CID 158192482) is not available.
What is the SMILES notation for CID 158192482?
The canonical SMILES for CID 158192482 is C.C.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(Cc1cccc(=O)[nH]1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CN(Cc1cccc(=O)[nH]1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CNCc1cccc(OC)n1.COc1cccc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c4ccccc4)C3)cc2)n1.[B].
What is the InChIKey of CID 158192482?
The InChIKey is CJBUNXOPZORFJM-CDCJKOOASA-N. The full InChI is InChI=1S/C34H46N2O3Si.C30H43NO5Si.2C27H30N2O3.C8H12N2O.2CH4.B/c1-34(2,3)40(6,7)39-32(27-12-9-8-10-13-27)29-21-18-26(23-29)22-25-16-19-28(20-17-25)33(37)36(4)24-30-14-11-15-31(35-30)38-5;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;2*1-29(18-24-8-5-9-25(30)28-24)27(32)22-13-10-19(11-14-22)16-20-12-15-23(17-20)26(31)21-6-3-2-4-7-21;1-9-6-7-4-3-5-8(10-7)11-2;;;/h8-17,19-20,26,29,32H,18,21-24H2,1-7H3;9-17,24-26H,18-20H2,1-8H3,(H,32,33);2*2-11,13-14,20,23,26,31H,12,15-18H2,1H3,(H,28,30);3-5,9H,6H2,1-2H3;2*1H4;/t26-,29-,32+;24?,25-,26-;2*20-,23-,26+;;;;/m0100..../s1.
What are the key properties of CID 158192482?
CID 158192482 has a molecular weight of 2140.79 g/mol, XLogP of 25.92, 34 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158192482 is sourced from PubChem (CID 158192482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).