CID 159320384

C118H125BBrN9NaO20 — CID 159320384

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]C1=CCC2(CC1)OCCO2.COC(=O)c1ccc(Br)cc1Oc1cnc2c(c1)C=CC2.COC(=O)c1ccc(C2=CCC(=O)CC2)cc1Oc1cnc2c(c1)C=CC2.COC(=O)c1ccc(C2=CCC(N3CCCC3c3ccccc3)CC2)cc1Oc1cnc2c(c1)C=CC2.COC(=O)c1ccc(C2=CCC3(CC2)OCCO3)cc1Oc1cnc2c(c1)C=CC2.[H]/N=N/[N-]O.[Na+].c1ccc(C2CCCN2)cc1
InChIInChI=1S/C32H32N2O3.C24H23NO5.C22H19NO4.C16H12BrNO3.C14H24BO4.C10H13N.H2N3O.Na/c1-36-32(35)28-17-14-24(20-31(28)37-27-19-25-9-5-10-29(25)33-21-27)22-12-15-26(16-13-22)34-18-6-11-30(34)23-7-3-2-4-8-23;1-27-23(26)20-6-5-17(16-7-9-24(10-8-16)28-11-12-29-24)14-22(20)30-19-13-18-3-2-4-21(18)25-15-19;1-26-22(25)19-10-7-15(14-5-8-17(24)9-6-14)12-21(19)27-18-11-16-3-2-4-20(16)23-13-18;1-20-16(19)13-6-5-11(17)8-15(13)21-12-7-10-3-2-4-14(10)18-9-12;1-12(2,16)13(3,4)19-15-11-5-7-14(8-6-11)17-9-10-18-14;1-2-5-9(6-3-1)10-7-4-8-11-10;1-2-3-4;/h2-5,7-9,12,14,17,19-21,26,30H,6,10-11,13,15-16,18H2,1H3;2-3,5-7,13-15H,4,8-12H2,1H3;2-3,5,7,10-13H,4,6,8-9H2,1H3;2-3,5-9H,4H2,1H3;5,16H,6-10H2,1-4H3;1-3,5-6,10-11H,4,7-8H2;(H2-,1,2,3,4);/q;;;;;;-1;+1
InChIKeyGHMJVQMVEOPVJN-UHFFFAOYSA-N
MW2103.05 g/mol
LogP21.69
Rot. Bonds23

About CID 159320384

CID 159320384 (PubChem CID 159320384) has the molecular formula C118H125BBrN9NaO20 and a molecular weight of 2103.05 g/mol.

Molecular Properties

Compound NameCID 159320384
PubChem CID159320384
Molecular FormulaC118H125BBrN9NaO20
Molecular Weight2103.05 g/mol
Exact Mass2100.82
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]C1=CCC2(CC1)OCCO2.COC(=O)c1ccc(Br)cc1Oc1cnc2c(c1)C=CC2.COC(=O)c1ccc(C2=CCC(=O)CC2)cc1Oc1cnc2c(c1)C=CC2.COC(=O)c1ccc(C2=CCC(N3CCCC3c3ccccc3)CC2)cc1Oc1cnc2c(c1)C=CC2.COC(=O)c1ccc(C2=CCC3(CC2)OCCO3)cc1Oc1cnc2c(c1)C=CC2.[H]/N=N/[N-]O.[Na+].c1ccc(C2CCCN2)cc1
InChIInChI=1S/C32H32N2O3.C24H23NO5.C22H19NO4.C16H12BrNO3.C14H24BO4.C10H13N.H2N3O.Na/c1-36-32(35)28-17-14-24(20-31(28)37-27-19-25-9-5-10-29(25)33-21-27)22-12-15-26(16-13-22)34-18-6-11-30(34)23-7-3-2-4-8-23;1-27-23(26)20-6-5-17(16-7-9-24(10-8-16)28-11-12-29-24)14-22(20)30-19-13-18-3-2-4-21(18)25-15-19;1-26-22(25)19-10-7-15(14-5-8-17(24)9-6-14)12-21(19)27-18-11-16-3-2-4-20(16)23-13-18;1-20-16(19)13-6-5-11(17)8-15(13)21-12-7-10-3-2-4-14(10)18-9-12;1-12(2,16)13(3,4)19-15-11-5-7-14(8-6-11)17-9-10-18-14;1-2-5-9(6-3-1)10-7-4-8-11-10;1-2-3-4;/h2-5,7-9,12,14,17,19-21,26,30H,6,10-11,13,15-16,18H2,1H3;2-3,5-7,13-15H,4,8-12H2,1H3;2-3,5,7,10-13H,4,6,8-9H2,1H3;2-3,5-9H,4H2,1H3;5,16H,6-10H2,1-4H3;1-3,5-6,10-11H,4,7-8H2;(H2-,1,2,3,4);/q;;;;;;-1;+1
InChIKeyGHMJVQMVEOPVJN-UHFFFAOYSA-N
XLogP21.69
TPSA362.94 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds23
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002103.05
LogP ≤ 521.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159320384?
The IUPAC name of CID 159320384 (CID 159320384) is not available.
What is the SMILES notation for CID 159320384?
The canonical SMILES for CID 159320384 is CC(C)(O)C(C)(C)O[B]C1=CCC2(CC1)OCCO2.COC(=O)c1ccc(Br)cc1Oc1cnc2c(c1)C=CC2.COC(=O)c1ccc(C2=CCC(=O)CC2)cc1Oc1cnc2c(c1)C=CC2.COC(=O)c1ccc(C2=CCC(N3CCCC3c3ccccc3)CC2)cc1Oc1cnc2c(c1)C=CC2.COC(=O)c1ccc(C2=CCC3(CC2)OCCO3)cc1Oc1cnc2c(c1)C=CC2.[H]/N=N/[N-]O.[Na+].c1ccc(C2CCCN2)cc1.
What is the InChIKey of CID 159320384?
The InChIKey is GHMJVQMVEOPVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O3.C24H23NO5.C22H19NO4.C16H12BrNO3.C14H24BO4.C10H13N.H2N3O.Na/c1-36-32(35)28-17-14-24(20-31(28)37-27-19-25-9-5-10-29(25)33-21-27)22-12-15-26(16-13-22)34-18-6-11-30(34)23-7-3-2-4-8-23;1-27-23(26)20-6-5-17(16-7-9-24(10-8-16)28-11-12-29-24)14-22(20)30-19-13-18-3-2-4-21(18)25-15-19;1-26-22(25)19-10-7-15(14-5-8-17(24)9-6-14)12-21(19)27-18-11-16-3-2-4-20(16)23-13-18;1-20-16(19)13-6-5-11(17)8-15(13)21-12-7-10-3-2-4-14(10)18-9-12;1-12(2,16)13(3,4)19-15-11-5-7-14(8-6-11)17-9-10-18-14;1-2-5-9(6-3-1)10-7-4-8-11-10;1-2-3-4;/h2-5,7-9,12,14,17,19-21,26,30H,6,10-11,13,15-16,18H2,1H3;2-3,5-7,13-15H,4,8-12H2,1H3;2-3,5,7,10-13H,4,6,8-9H2,1H3;2-3,5-9H,4H2,1H3;5,16H,6-10H2,1-4H3;1-3,5-6,10-11H,4,7-8H2;(H2-,1,2,3,4);/q;;;;;;-1;+1.
What are the key properties of CID 159320384?
CID 159320384 has a molecular weight of 2103.05 g/mol, XLogP of 21.69, 23 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159320384 is sourced from PubChem (CID 159320384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).