CID 158108012

C99H131BN7O12Si2 — CID 158108012

IUPAC—
SMILESCC(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.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.C27H30N2O3.C8H12N2O.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;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);2-11,13-14,20,23,26,31H,12,15-18H2,1H3,(H,28,30);3-5,9H,6H2,1-2H3;/t26-,29-,32+;24?,25-,26-;20-,23-,26+;;/m010../s1
InChIKeyHSOOZGYJEFDJNR-PITXKMMMSA-N
MW1678.16 g/mol
LogP20.31
Rot. Bonds27

About CID 158108012

CID 158108012 (PubChem CID 158108012) has the molecular formula C99H131BN7O12Si2 and a molecular weight of 1678.16 g/mol.

Molecular Properties

Compound NameCID 158108012
PubChem CID158108012
Molecular FormulaC99H131BN7O12Si2
Molecular Weight1678.16 g/mol
Exact Mass1676.95
IUPAC Name—
SMILESCC(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.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.C27H30N2O3.C8H12N2O.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;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);2-11,13-14,20,23,26,31H,12,15-18H2,1H3,(H,28,30);3-5,9H,6H2,1-2H3;/t26-,29-,32+;24?,25-,26-;20-,23-,26+;;/m010../s1
InChIKeyHSOOZGYJEFDJNR-PITXKMMMSA-N
XLogP20.31
TPSA235.28 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001678.16
LogP ≤ 520.31
H-Bond Donors ≤ 54
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 158108012?
The IUPAC name of CID 158108012 (CID 158108012) is not available.
What is the SMILES notation for CID 158108012?
The canonical SMILES for CID 158108012 is 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.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 158108012?
The InChIKey is HSOOZGYJEFDJNR-PITXKMMMSA-N. The full InChI is InChI=1S/C34H46N2O3Si.C30H43NO5Si.C27H30N2O3.C8H12N2O.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;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);2-11,13-14,20,23,26,31H,12,15-18H2,1H3,(H,28,30);3-5,9H,6H2,1-2H3;/t26-,29-,32+;24?,25-,26-;20-,23-,26+;;/m010../s1.
What are the key properties of CID 158108012?
CID 158108012 has a molecular weight of 1678.16 g/mol, XLogP of 20.31, 27 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158108012 is sourced from PubChem (CID 158108012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).