CID 118855577

C46H60BCuN7OS — CID 118855577

IUPAC—
SMILESCC(C)c1cc(C(C)C)n([B-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.O=NSC(c1ccccc1)(c1ccccc1)c1ccccc1.[Cu+]
InChIInChI=1S/C27H45BN6.C19H15NOS.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;21-20-22-19(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;1-15H;/q-1;;+1
InChIKeyDNDDQJMMHIJJSA-UHFFFAOYSA-N
MW833.46 g/mol
LogP12.34
Rot. Bonds14

About CID 118855577

CID 118855577 (PubChem CID 118855577) has the molecular formula C46H60BCuN7OS and a molecular weight of 833.46 g/mol.

Molecular Properties

Compound NameCID 118855577
PubChem CID118855577
Molecular FormulaC46H60BCuN7OS
Molecular Weight833.46 g/mol
Exact Mass832.40
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.O=NSC(c1ccccc1)(c1ccccc1)c1ccccc1.[Cu+]
InChIInChI=1S/C27H45BN6.C19H15NOS.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;21-20-22-19(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;1-15H;/q-1;;+1
InChIKeyDNDDQJMMHIJJSA-UHFFFAOYSA-N
XLogP12.34
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.46
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', '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 118855577?
The IUPAC name of CID 118855577 (CID 118855577) is not available.
What is the SMILES notation for CID 118855577?
The canonical SMILES for CID 118855577 is CC(C)c1cc(C(C)C)n([B-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.O=NSC(c1ccccc1)(c1ccccc1)c1ccccc1.[Cu+].
What is the InChIKey of CID 118855577?
The InChIKey is DNDDQJMMHIJJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45BN6.C19H15NOS.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;21-20-22-19(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;1-15H;/q-1;;+1.
What are the key properties of CID 118855577?
CID 118855577 has a molecular weight of 833.46 g/mol, XLogP of 12.34, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118855577 is sourced from PubChem (CID 118855577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).