CID 159839468

C86H61AlBCuN11O — CID 159839468

IUPAC—
SMILESC.[AlH]Oc1cccc2cccnc12.[B].[Cu+2].c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)C1=NC3[N-]/C(=N\C4=NC(=NC5[N-]/C(=N\C2=N1)c1ccccc15)c1ccccc14)c1ccccc13
InChIInChI=1S/C44H32N2.C32H18N8.C9H7NO.CH4.Al.B.Cu.H/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-2-10-18-17(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;11-8-5-1-3-7-4-2-6-10-9(7)8;;;;;/h1-32H;1-16,25,32H;1-6,11H;1H4;;;;/q;-2;;;+1;;+2;/p-1
InChIKeyQHQURMFSEVJZPW-UHFFFAOYSA-M
MW1365.85 g/mol
LogP20.36
Rot. Bonds8

About CID 159839468

CID 159839468 (PubChem CID 159839468) has the molecular formula C86H61AlBCuN11O and a molecular weight of 1365.85 g/mol.

Molecular Properties

Compound NameCID 159839468
PubChem CID159839468
Molecular FormulaC86H61AlBCuN11O
Molecular Weight1365.85 g/mol
Exact Mass1364.43
IUPAC Name—
SMILESC.[AlH]Oc1cccc2cccnc12.[B].[Cu+2].c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)C1=NC3[N-]/C(=N\C4=NC(=NC5[N-]/C(=N\C2=N1)c1ccccc15)c1ccccc14)c1ccccc13
InChIInChI=1S/C44H32N2.C32H18N8.C9H7NO.CH4.Al.B.Cu.H/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-2-10-18-17(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;11-8-5-1-3-7-4-2-6-10-9(7)8;;;;;/h1-32H;1-16,25,32H;1-6,11H;1H4;;;;/q;-2;;;+1;;+2;/p-1
InChIKeyQHQURMFSEVJZPW-UHFFFAOYSA-M
XLogP20.36
TPSA130.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001365.85
LogP ≤ 520.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 159839468?
The IUPAC name of CID 159839468 (CID 159839468) is not available.
What is the SMILES notation for CID 159839468?
The canonical SMILES for CID 159839468 is C.[AlH]Oc1cccc2cccnc12.[B].[Cu+2].c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)C1=NC3[N-]/C(=N\C4=NC(=NC5[N-]/C(=N\C2=N1)c1ccccc15)c1ccccc14)c1ccccc13.
What is the InChIKey of CID 159839468?
The InChIKey is QHQURMFSEVJZPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H32N2.C32H18N8.C9H7NO.CH4.Al.B.Cu.H/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-2-10-18-17(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;11-8-5-1-3-7-4-2-6-10-9(7)8;;;;;/h1-32H;1-16,25,32H;1-6,11H;1H4;;;;/q;-2;;;+1;;+2;/p-1.
What are the key properties of CID 159839468?
CID 159839468 has a molecular weight of 1365.85 g/mol, XLogP of 20.36, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159839468 is sourced from PubChem (CID 159839468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).