CID 157447660

C67H88B4Br2LiN4O7S — CID 157447660

IUPAC—
SMILESCC(C)OB1OC(C)(C)C(C)(C)O1.CCn1c2ccc(B3OC(C)(C)C(C)(C)O3)cc2c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CCn1c2ccc(Br)cc2c2cc(Br)ccc21.CCn1c2ccccc2c2ccccc21.[B]=NS.[CH2-]CCC.[Li+]
InChIInChI=1S/C26H35B2NO4.C14H11Br2N.C14H13N.C9H19BO3.C4H9.BHNS.Li/c1-10-29-21-13-11-17(27-30-23(2,3)24(4,5)31-27)15-19(21)20-16-18(12-14-22(20)29)28-32-25(6,7)26(8,9)33-28;1-2-17-13-5-3-9(15)7-11(13)12-8-10(16)4-6-14(12)17;1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-7(2)11-10-12-8(3,4)9(5,6)13-10;1-3-4-2;1-2-3;/h11-16H,10H2,1-9H3;3-8H,2H2,1H3;3-10H,2H2,1H3;7H,1-6H3;1,3-4H2,2H3;3H;/q;;;;-1;;+1
InChIKeyZGQMSALHBFCDOC-UHFFFAOYSA-N
MW1303.53 g/mol
LogP14.37
Rot. Bonds8

About CID 157447660

CID 157447660 (PubChem CID 157447660) has the molecular formula C67H88B4Br2LiN4O7S and a molecular weight of 1303.53 g/mol.

Molecular Properties

Compound NameCID 157447660
PubChem CID157447660
Molecular FormulaC67H88B4Br2LiN4O7S
Molecular Weight1303.53 g/mol
Exact Mass1301.53
IUPAC Name—
SMILESCC(C)OB1OC(C)(C)C(C)(C)O1.CCn1c2ccc(B3OC(C)(C)C(C)(C)O3)cc2c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CCn1c2ccc(Br)cc2c2cc(Br)ccc21.CCn1c2ccccc2c2ccccc21.[B]=NS.[CH2-]CCC.[Li+]
InChIInChI=1S/C26H35B2NO4.C14H11Br2N.C14H13N.C9H19BO3.C4H9.BHNS.Li/c1-10-29-21-13-11-17(27-30-23(2,3)24(4,5)31-27)15-19(21)20-16-18(12-14-22(20)29)28-32-25(6,7)26(8,9)33-28;1-2-17-13-5-3-9(15)7-11(13)12-8-10(16)4-6-14(12)17;1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-7(2)11-10-12-8(3,4)9(5,6)13-10;1-3-4-2;1-2-3;/h11-16H,10H2,1-9H3;3-8H,2H2,1H3;3-10H,2H2,1H3;7H,1-6H3;1,3-4H2,2H3;3H;/q;;;;-1;;+1
InChIKeyZGQMSALHBFCDOC-UHFFFAOYSA-N
XLogP14.37
TPSA91.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001303.53
LogP ≤ 514.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157447660?
The IUPAC name of CID 157447660 (CID 157447660) is not available.
What is the SMILES notation for CID 157447660?
The canonical SMILES for CID 157447660 is CC(C)OB1OC(C)(C)C(C)(C)O1.CCn1c2ccc(B3OC(C)(C)C(C)(C)O3)cc2c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CCn1c2ccc(Br)cc2c2cc(Br)ccc21.CCn1c2ccccc2c2ccccc21.[B]=NS.[CH2-]CCC.[Li+].
What is the InChIKey of CID 157447660?
The InChIKey is ZGQMSALHBFCDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35B2NO4.C14H11Br2N.C14H13N.C9H19BO3.C4H9.BHNS.Li/c1-10-29-21-13-11-17(27-30-23(2,3)24(4,5)31-27)15-19(21)20-16-18(12-14-22(20)29)28-32-25(6,7)26(8,9)33-28;1-2-17-13-5-3-9(15)7-11(13)12-8-10(16)4-6-14(12)17;1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-7(2)11-10-12-8(3,4)9(5,6)13-10;1-3-4-2;1-2-3;/h11-16H,10H2,1-9H3;3-8H,2H2,1H3;3-10H,2H2,1H3;7H,1-6H3;1,3-4H2,2H3;3H;/q;;;;-1;;+1.
What are the key properties of CID 157447660?
CID 157447660 has a molecular weight of 1303.53 g/mol, XLogP of 14.37, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157447660 is sourced from PubChem (CID 157447660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).