CID 118855576

C46H60BCuN6S — CID 118855576

IUPAC—
SMILESCC(C)c1cc(C(C)C)n([B-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.[Cu+2].[S-]C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H45BN6.C19H16S.Cu/c1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h13-21H,1-12H3;1-15,20H;/q-1;;+2/p-1
InChIKeyWJGIYRDQEHPNST-UHFFFAOYSA-M
MW803.45 g/mol
LogP11.47
Rot. Bonds12

About CID 118855576

CID 118855576 (PubChem CID 118855576) has the molecular formula C46H60BCuN6S and a molecular weight of 803.45 g/mol.

Molecular Properties

Compound NameCID 118855576
PubChem CID118855576
Molecular FormulaC46H60BCuN6S
Molecular Weight803.45 g/mol
Exact Mass802.40
IUPAC Name—
SMILESCC(C)c1cc(C(C)C)n([B-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.[Cu+2].[S-]C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H45BN6.C19H16S.Cu/c1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h13-21H,1-12H3;1-15,20H;/q-1;;+2/p-1
InChIKeyWJGIYRDQEHPNST-UHFFFAOYSA-M
XLogP11.47
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.45
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 118855576?
The IUPAC name of CID 118855576 (CID 118855576) is not available.
What is the SMILES notation for CID 118855576?
The canonical SMILES for CID 118855576 is CC(C)c1cc(C(C)C)n([B-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.[Cu+2].[S-]C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 118855576?
The InChIKey is WJGIYRDQEHPNST-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H45BN6.C19H16S.Cu/c1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h13-21H,1-12H3;1-15,20H;/q-1;;+2/p-1.
What are the key properties of CID 118855576?
CID 118855576 has a molecular weight of 803.45 g/mol, XLogP of 11.47, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118855576 is sourced from PubChem (CID 118855576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).