CID 159952178

C56H100B37O10 — CID 159952178

IUPAC—
SMILESCCOC(=O)C(C)(C)CCCC/C(B1OC(C)(C)C(C)(C)O1)=C(\CCCCCC(C)(C)C(C)=O)B1OC(C)(C)C(C)(C)O1.CCOC(=O)C(C)(C)CCCCC#CCCCCCC(C)(C)C(C)=O.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B]B(B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C34H62B2O7.C22H38O3.B22.B13/c1-15-39-28(38)30(5,6)24-20-18-22-27(36-42-33(11,12)34(13,14)43-36)26(35-40-31(7,8)32(9,10)41-35)21-17-16-19-23-29(3,4)25(2)37;1-7-25-20(24)22(5,6)18-16-14-12-10-8-9-11-13-15-17-21(3,4)19(2)23;1-13(2)19(14(3)4)22(20(15(5)6)16(7)8)21(17(9)10)18(11)12;1-8-12(9(2)3)13(10(4)5)11(6)7/h15-24H2,1-14H3;7,9,11-18H2,1-6H3;;/b27-26-;;;
InChIKeyAXUUXCCKEOTZOL-JOLQGIICSA-N
MW1333.45 g/mol
LogP0.64
Rot. Bonds42

About CID 159952178

CID 159952178 (PubChem CID 159952178) has the molecular formula C56H100B37O10 and a molecular weight of 1333.45 g/mol.

Molecular Properties

Compound NameCID 159952178
PubChem CID159952178
Molecular FormulaC56H100B37O10
Molecular Weight1333.45 g/mol
Exact Mass1340.08
IUPAC Name—
SMILESCCOC(=O)C(C)(C)CCCC/C(B1OC(C)(C)C(C)(C)O1)=C(\CCCCCC(C)(C)C(C)=O)B1OC(C)(C)C(C)(C)O1.CCOC(=O)C(C)(C)CCCCC#CCCCCCC(C)(C)C(C)=O.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B]B(B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C34H62B2O7.C22H38O3.B22.B13/c1-15-39-28(38)30(5,6)24-20-18-22-27(36-42-33(11,12)34(13,14)43-36)26(35-40-31(7,8)32(9,10)41-35)21-17-16-19-23-29(3,4)25(2)37;1-7-25-20(24)22(5,6)18-16-14-12-10-8-9-11-13-15-17-21(3,4)19(2)23;1-13(2)19(14(3)4)22(20(15(5)6)16(7)8)21(17(9)10)18(11)12;1-8-12(9(2)3)13(10(4)5)11(6)7/h15-24H2,1-14H3;7,9,11-18H2,1-6H3;;/b27-26-;;;
InChIKeyAXUUXCCKEOTZOL-JOLQGIICSA-N
XLogP0.64
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds42
Heavy Atoms103
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001333.45
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2,2-dimethyl-6-methylsulfanyl-6-sulfanylidenehexanoate
CID 141454866

Frequently Asked Questions

What is the IUPAC name of CID 159952178?
The IUPAC name of CID 159952178 (CID 159952178) is not available.
What is the SMILES notation for CID 159952178?
The canonical SMILES for CID 159952178 is CCOC(=O)C(C)(C)CCCC/C(B1OC(C)(C)C(C)(C)O1)=C(\CCCCCC(C)(C)C(C)=O)B1OC(C)(C)C(C)(C)O1.CCOC(=O)C(C)(C)CCCCC#CCCCCCC(C)(C)C(C)=O.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B]B(B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 159952178?
The InChIKey is AXUUXCCKEOTZOL-JOLQGIICSA-N. The full InChI is InChI=1S/C34H62B2O7.C22H38O3.B22.B13/c1-15-39-28(38)30(5,6)24-20-18-22-27(36-42-33(11,12)34(13,14)43-36)26(35-40-31(7,8)32(9,10)41-35)21-17-16-19-23-29(3,4)25(2)37;1-7-25-20(24)22(5,6)18-16-14-12-10-8-9-11-13-15-17-21(3,4)19(2)23;1-13(2)19(14(3)4)22(20(15(5)6)16(7)8)21(17(9)10)18(11)12;1-8-12(9(2)3)13(10(4)5)11(6)7/h15-24H2,1-14H3;7,9,11-18H2,1-6H3;;/b27-26-;;;.
What are the key properties of CID 159952178?
CID 159952178 has a molecular weight of 1333.45 g/mol, XLogP of 0.64, 42 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159952178 is sourced from PubChem (CID 159952178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).