CID 157405740

C126H85Cu4N23OS2+ — CID 157405740

IUPAC—
SMILESCN1c2cc3occ(-c4ccccn4)c3[c-]c2N(c2cccc(-c3cn(C)c4c3[n-]c[n+]4C)n2)c2ccccc21.Cn1cc(-c2ccccn2)c2nc3c(cc21)c1ccccc1n3-c1[c-]c(-n2ccc3cccnc32)ccc1.[Cu+2].[Cu+].[Cu+].[Cu+].[c-]1c(-c2ccccn2)cccc1N(c1ccccc1)c1nc2c(-c3ccc4ccccc4n3)cccc2s1.[c-]1c2c(-c3ccccn3)csc2n2c1[nH]c1ccccc12.c1ccc(-n2ncc3ccccc32)nc1
InChIInChI=1S/C33H21N4S.C32H24N7O.C32H21N6.C17H10N3S.C12H9N3.4Cu/c1-2-12-25(13-3-1)37(26-14-8-11-24(22-26)28-16-6-7-21-34-28)33-36-32-27(15-9-18-31(32)38-33)30-20-19-23-10-4-5-17-29(23)35-30;1-36-17-21(31-32(36)37(2)19-34-31)24-10-8-13-30(35-24)39-26-12-5-4-11-25(26)38(3)27-16-29-20(15-28(27)39)22(18-40-29)23-9-6-7-14-33-23;1-36-20-26(27-12-4-5-15-33-27)30-29(36)19-25-24-11-2-3-13-28(24)38(32(25)35-30)23-10-6-9-22(18-23)37-17-14-21-8-7-16-34-31(21)37;1-2-7-15-14(6-1)19-16-9-11-12(10-21-17(11)20(15)16)13-5-3-4-8-18-13;1-2-6-11-10(5-1)9-14-15(11)12-7-3-4-8-13-12;;;;/h1-21H;4-14,16-19H,1-3H3;2-17,19-20H,1H3;1-8,10,19H;1-9H;;;;/q4*-1;;3*+1;+2
InChIKeyBMJBGIUWMHDKJC-UHFFFAOYSA-N
MW2255.54 g/mol
LogP28.80
Rot. Bonds13

About CID 157405740

CID 157405740 (PubChem CID 157405740) has the molecular formula C126H85Cu4N23OS2+ and a molecular weight of 2255.54 g/mol.

Molecular Properties

Compound NameCID 157405740
PubChem CID157405740
Molecular FormulaC126H85Cu4N23OS2+
Molecular Weight2255.54 g/mol
Exact Mass2251.39
IUPAC Name—
SMILESCN1c2cc3occ(-c4ccccn4)c3[c-]c2N(c2cccc(-c3cn(C)c4c3[n-]c[n+]4C)n2)c2ccccc21.Cn1cc(-c2ccccn2)c2nc3c(cc21)c1ccccc1n3-c1[c-]c(-n2ccc3cccnc32)ccc1.[Cu+2].[Cu+].[Cu+].[Cu+].[c-]1c(-c2ccccn2)cccc1N(c1ccccc1)c1nc2c(-c3ccc4ccccc4n3)cccc2s1.[c-]1c2c(-c3ccccn3)csc2n2c1[nH]c1ccccc12.c1ccc(-n2ncc3ccccc32)nc1
InChIInChI=1S/C33H21N4S.C32H24N7O.C32H21N6.C17H10N3S.C12H9N3.4Cu/c1-2-12-25(13-3-1)37(26-14-8-11-24(22-26)28-16-6-7-21-34-28)33-36-32-27(15-9-18-31(32)38-33)30-20-19-23-10-4-5-17-29(23)35-30;1-36-17-21(31-32(36)37(2)19-34-31)24-10-8-13-30(35-24)39-26-12-5-4-11-25(26)38(3)27-16-29-20(15-28(27)39)22(18-40-29)23-9-6-7-14-33-23;1-36-20-26(27-12-4-5-15-33-27)30-29(36)19-25-24-11-2-3-13-28(24)38(32(25)35-30)23-10-6-9-22(18-23)37-17-14-21-8-7-16-34-31(21)37;1-2-7-15-14(6-1)19-16-9-11-12(10-21-17(11)20(15)16)13-5-3-4-8-18-13;1-2-6-11-10(5-1)9-14-15(11)12-7-3-4-8-13-12;;;;/h1-21H;4-14,16-19H,1-3H3;2-17,19-20H,1H3;1-8,10,19H;1-9H;;;;/q4*-1;;3*+1;+2
InChIKeyBMJBGIUWMHDKJC-UHFFFAOYSA-N
XLogP28.80
TPSA227.48 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds13
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002255.54
LogP ≤ 528.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157405740?
The IUPAC name of CID 157405740 (CID 157405740) is not available.
What is the SMILES notation for CID 157405740?
The canonical SMILES for CID 157405740 is CN1c2cc3occ(-c4ccccn4)c3[c-]c2N(c2cccc(-c3cn(C)c4c3[n-]c[n+]4C)n2)c2ccccc21.Cn1cc(-c2ccccn2)c2nc3c(cc21)c1ccccc1n3-c1[c-]c(-n2ccc3cccnc32)ccc1.[Cu+2].[Cu+].[Cu+].[Cu+].[c-]1c(-c2ccccn2)cccc1N(c1ccccc1)c1nc2c(-c3ccc4ccccc4n3)cccc2s1.[c-]1c2c(-c3ccccn3)csc2n2c1[nH]c1ccccc12.c1ccc(-n2ncc3ccccc32)nc1.
What is the InChIKey of CID 157405740?
The InChIKey is BMJBGIUWMHDKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N4S.C32H24N7O.C32H21N6.C17H10N3S.C12H9N3.4Cu/c1-2-12-25(13-3-1)37(26-14-8-11-24(22-26)28-16-6-7-21-34-28)33-36-32-27(15-9-18-31(32)38-33)30-20-19-23-10-4-5-17-29(23)35-30;1-36-17-21(31-32(36)37(2)19-34-31)24-10-8-13-30(35-24)39-26-12-5-4-11-25(26)38(3)27-16-29-20(15-28(27)39)22(18-40-29)23-9-6-7-14-33-23;1-36-20-26(27-12-4-5-15-33-27)30-29(36)19-25-24-11-2-3-13-28(24)38(32(25)35-30)23-10-6-9-22(18-23)37-17-14-21-8-7-16-34-31(21)37;1-2-7-15-14(6-1)19-16-9-11-12(10-21-17(11)20(15)16)13-5-3-4-8-18-13;1-2-6-11-10(5-1)9-14-15(11)12-7-3-4-8-13-12;;;;/h1-21H;4-14,16-19H,1-3H3;2-17,19-20H,1H3;1-8,10,19H;1-9H;;;;/q4*-1;;3*+1;+2.
What are the key properties of CID 157405740?
CID 157405740 has a molecular weight of 2255.54 g/mol, XLogP of 28.80, 13 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157405740 is sourced from PubChem (CID 157405740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).