CID 158998040

C60H84BCuLiN9O10S4 — CID 158998040

IUPAC—
SMILESC.C1CCC2=C(C1)c1nc2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1c4CCCC1)C1=C3CCCC1)c1c2CCCC1.CC(O)CNS(=O)(=O)CCCS(C)(=O)=O.CS(=O)(=O)CCCS(=O)(=O)[O-].Cc1ccccc1C.Cc1ccccc1C.[B].[Cu+2].[H][2H].[Li+]
InChIInChI=1S/C32H32N8.2C8H10.C7H17NO5S2.C4H10O5S2.CH4.B.Cu.Li.H2/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;2*1-7-5-3-4-6-8(7)2;1-7(9)6-8-15(12,13)5-3-4-14(2,10)11;1-10(5,6)3-2-4-11(7,8)9;;;;;/h1-16H2;2*3-6H,1-2H3;7-9H,3-6H2,1-2H3;2-4H2,1H3,(H,7,8,9);1H4;;;;1H/q-2;;;;;;;+2;+1;/p-1/i;;;;;;;;;1+1
InChIKeyMGRKVQQERKYPDL-AOZJVWGDSA-M
MW1301.96 g/mol
LogP5.68
Rot. Bonds11

About CID 158998040

CID 158998040 (PubChem CID 158998040) has the molecular formula C60H84BCuLiN9O10S4 and a molecular weight of 1301.96 g/mol.

Molecular Properties

Compound NameCID 158998040
PubChem CID158998040
Molecular FormulaC60H84BCuLiN9O10S4
Molecular Weight1301.96 g/mol
Exact Mass1300.48
IUPAC Name—
SMILESC.C1CCC2=C(C1)c1nc2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1c4CCCC1)C1=C3CCCC1)c1c2CCCC1.CC(O)CNS(=O)(=O)CCCS(C)(=O)=O.CS(=O)(=O)CCCS(=O)(=O)[O-].Cc1ccccc1C.Cc1ccccc1C.[B].[Cu+2].[H][2H].[Li+]
InChIInChI=1S/C32H32N8.2C8H10.C7H17NO5S2.C4H10O5S2.CH4.B.Cu.Li.H2/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;2*1-7-5-3-4-6-8(7)2;1-7(9)6-8-15(12,13)5-3-4-14(2,10)11;1-10(5,6)3-2-4-11(7,8)9;;;;;/h1-16H2;2*3-6H,1-2H3;7-9H,3-6H2,1-2H3;2-4H2,1H3,(H,7,8,9);1H4;;;;1H/q-2;;;;;;;+2;+1;/p-1/i;;;;;;;;;1+1
InChIKeyMGRKVQQERKYPDL-AOZJVWGDSA-M
XLogP5.68
TPSA297.42 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001301.96
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158998040?
The IUPAC name of CID 158998040 (CID 158998040) is not available.
What is the SMILES notation for CID 158998040?
The canonical SMILES for CID 158998040 is C.C1CCC2=C(C1)c1nc2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1c4CCCC1)C1=C3CCCC1)c1c2CCCC1.CC(O)CNS(=O)(=O)CCCS(C)(=O)=O.CS(=O)(=O)CCCS(=O)(=O)[O-].Cc1ccccc1C.Cc1ccccc1C.[B].[Cu+2].[H][2H].[Li+].
What is the InChIKey of CID 158998040?
The InChIKey is MGRKVQQERKYPDL-AOZJVWGDSA-M. The full InChI is InChI=1S/C32H32N8.2C8H10.C7H17NO5S2.C4H10O5S2.CH4.B.Cu.Li.H2/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;2*1-7-5-3-4-6-8(7)2;1-7(9)6-8-15(12,13)5-3-4-14(2,10)11;1-10(5,6)3-2-4-11(7,8)9;;;;;/h1-16H2;2*3-6H,1-2H3;7-9H,3-6H2,1-2H3;2-4H2,1H3,(H,7,8,9);1H4;;;;1H/q-2;;;;;;;+2;+1;/p-1/i;;;;;;;;;1+1.
What are the key properties of CID 158998040?
CID 158998040 has a molecular weight of 1301.96 g/mol, XLogP of 5.68, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158998040 is sourced from PubChem (CID 158998040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).