CID 160624677

C45H60BrCuN8O6 — CID 160624677

IUPAC—
SMILESC.C.COC1CCC2(CC1)Cc1ccc(Br)cc1C21N=C(NC(=O)OC(C)(C)C)N(C)C1=O.[C-]#N.[C-]#[N+]c1ccc2c(c1)C1(N=C(N)N(C)C1=O)C1(CCC(OC)CC1)C2.[Cu+]
InChIInChI=1S/C23H30BrN3O4.C19H22N4O2.CN.2CH4.Cu/c1-21(2,3)31-20(29)25-19-26-23(18(28)27(19)4)17-12-15(24)7-6-14(17)13-22(23)10-8-16(30-5)9-11-22;1-21-13-5-4-12-11-18(8-6-14(25-3)7-9-18)19(15(12)10-13)16(24)23(2)17(20)22-19;1-2;;;/h6-7,12,16H,8-11,13H2,1-5H3,(H,25,26,29);4-5,10,14H,6-9,11H2,2-3H3,(H2,20,22);;2*1H4;/q;;-1;;;+1
InChIKeyMLOJFWUOBGZIJB-UHFFFAOYSA-N
MW952.47 g/mol
LogP7.85
Rot. Bonds2

About CID 160624677

CID 160624677 (PubChem CID 160624677) has the molecular formula C45H60BrCuN8O6 and a molecular weight of 952.47 g/mol.

Molecular Properties

Compound NameCID 160624677
PubChem CID160624677
Molecular FormulaC45H60BrCuN8O6
Molecular Weight952.47 g/mol
Exact Mass950.31
IUPAC Name—
SMILESC.C.COC1CCC2(CC1)Cc1ccc(Br)cc1C21N=C(NC(=O)OC(C)(C)C)N(C)C1=O.[C-]#N.[C-]#[N+]c1ccc2c(c1)C1(N=C(N)N(C)C1=O)C1(CCC(OC)CC1)C2.[Cu+]
InChIInChI=1S/C23H30BrN3O4.C19H22N4O2.CN.2CH4.Cu/c1-21(2,3)31-20(29)25-19-26-23(18(28)27(19)4)17-12-15(24)7-6-14(17)13-22(23)10-8-16(30-5)9-11-22;1-21-13-5-4-12-11-18(8-6-14(25-3)7-9-18)19(15(12)10-13)16(24)23(2)17(20)22-19;1-2;;;/h6-7,12,16H,8-11,13H2,1-5H3,(H,25,26,29);4-5,10,14H,6-9,11H2,2-3H3,(H2,20,22);;2*1H4;/q;;-1;;;+1
InChIKeyMLOJFWUOBGZIJB-UHFFFAOYSA-N
XLogP7.85
TPSA176.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.47
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160624677?
The IUPAC name of CID 160624677 (CID 160624677) is not available.
What is the SMILES notation for CID 160624677?
The canonical SMILES for CID 160624677 is C.C.COC1CCC2(CC1)Cc1ccc(Br)cc1C21N=C(NC(=O)OC(C)(C)C)N(C)C1=O.[C-]#N.[C-]#[N+]c1ccc2c(c1)C1(N=C(N)N(C)C1=O)C1(CCC(OC)CC1)C2.[Cu+].
What is the InChIKey of CID 160624677?
The InChIKey is MLOJFWUOBGZIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN3O4.C19H22N4O2.CN.2CH4.Cu/c1-21(2,3)31-20(29)25-19-26-23(18(28)27(19)4)17-12-15(24)7-6-14(17)13-22(23)10-8-16(30-5)9-11-22;1-21-13-5-4-12-11-18(8-6-14(25-3)7-9-18)19(15(12)10-13)16(24)23(2)17(20)22-19;1-2;;;/h6-7,12,16H,8-11,13H2,1-5H3,(H,25,26,29);4-5,10,14H,6-9,11H2,2-3H3,(H2,20,22);;2*1H4;/q;;-1;;;+1.
What are the key properties of CID 160624677?
CID 160624677 has a molecular weight of 952.47 g/mol, XLogP of 7.85, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160624677 is sourced from PubChem (CID 160624677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).