CID 158863505

C102H107Cl9N15Na2O25PS2 — CID 158863505

IUPAC—
SMILESC1CCOC1.CCO.COC(OC)OC.COc1ccc(CN)c(OC)c1.COc1ccc(CNc2c(N)cnc3ccc(Cl)cc23)c(OC)c1.COc1ccc(CNc2c([N+](=O)[O-])cnc3ccc(Cl)cc23)c(OC)c1.COc1ccc(Cn2cnc3c(=O)[nH]c4ccc(Cl)cc4c32)c(OC)c1.COc1ccc(Cn2cnc3cnc4ccc(Cl)cc4c32)c(OC)c1.O=P(Cl)(Cl)Cl.O=S(=O)=S(=O)=O.O=[N+]([O-])c1cnc2ccc(Cl)cc2c1Cl.[Na][Na]
InChIInChI=1S/C19H16ClN3O3.C19H16ClN3O2.C18H16ClN3O4.C18H18ClN3O2.C9H4Cl2N2O2.C9H13NO2.C4H10O3.C4H8O.C2H6O.Cl3OP.2Na.O4S2/c1-25-13-5-3-11(16(8-13)26-2)9-23-10-21-17-18(23)14-7-12(20)4-6-15(14)22-19(17)24;1-24-14-5-3-12(18(8-14)25-2)10-23-11-22-17-9-21-16-6-4-13(20)7-15(16)19(17)23;1-25-13-5-3-11(17(8-13)26-2)9-21-18-14-7-12(19)4-6-15(14)20-10-16(18)22(23)24;1-23-13-5-3-11(17(8-13)24-2)9-22-18-14-7-12(19)4-6-16(14)21-10-15(18)20;10-5-1-2-7-6(3-5)9(11)8(4-12-7)13(14)15;1-11-8-4-3-7(6-10)9(5-8)12-2;1-5-4(6-2)7-3;1-2-4-5-3-1;1-2-3;1-5(2,3)4;;;1-5(2)6(3)4/h3-8,10H,9H2,1-2H3,(H,22,24);3-9,11H,10H2,1-2H3;3-8,10H,9H2,1-2H3,(H,20,21);3-8,10H,9,20H2,1-2H3,(H,21,22);1-4H;3-5H,6,10H2,1-2H3;4H,1-3H3;1-4H2;3H,2H2,1H3;;;;
InChIKeyJAYAZWNAXCKLBB-UHFFFAOYSA-N
MW2403.22 g/mol
LogP22.75
Rot. Bonds26

About CID 158863505

CID 158863505 (PubChem CID 158863505) has the molecular formula C102H107Cl9N15Na2O25PS2 and a molecular weight of 2403.22 g/mol.

Molecular Properties

Compound NameCID 158863505
PubChem CID158863505
Molecular FormulaC102H107Cl9N15Na2O25PS2
Molecular Weight2403.22 g/mol
Exact Mass2397.37
IUPAC Name—
SMILESC1CCOC1.CCO.COC(OC)OC.COc1ccc(CN)c(OC)c1.COc1ccc(CNc2c(N)cnc3ccc(Cl)cc23)c(OC)c1.COc1ccc(CNc2c([N+](=O)[O-])cnc3ccc(Cl)cc23)c(OC)c1.COc1ccc(Cn2cnc3c(=O)[nH]c4ccc(Cl)cc4c32)c(OC)c1.COc1ccc(Cn2cnc3cnc4ccc(Cl)cc4c32)c(OC)c1.O=P(Cl)(Cl)Cl.O=S(=O)=S(=O)=O.O=[N+]([O-])c1cnc2ccc(Cl)cc2c1Cl.[Na][Na]
InChIInChI=1S/C19H16ClN3O3.C19H16ClN3O2.C18H16ClN3O4.C18H18ClN3O2.C9H4Cl2N2O2.C9H13NO2.C4H10O3.C4H8O.C2H6O.Cl3OP.2Na.O4S2/c1-25-13-5-3-11(16(8-13)26-2)9-23-10-21-17-18(23)14-7-12(20)4-6-15(14)22-19(17)24;1-24-14-5-3-12(18(8-14)25-2)10-23-11-22-17-9-21-16-6-4-13(20)7-15(16)19(17)23;1-25-13-5-3-11(17(8-13)26-2)9-21-18-14-7-12(19)4-6-15(14)20-10-16(18)22(23)24;1-23-13-5-3-11(17(8-13)24-2)9-22-18-14-7-12(19)4-6-16(14)21-10-15(18)20;10-5-1-2-7-6(3-5)9(11)8(4-12-7)13(14)15;1-11-8-4-3-7(6-10)9(5-8)12-2;1-5-4(6-2)7-3;1-2-4-5-3-1;1-2-3;1-5(2,3)4;;;1-5(2)6(3)4/h3-8,10H,9H2,1-2H3,(H,22,24);3-9,11H,10H2,1-2H3;3-8,10H,9H2,1-2H3,(H,20,21);3-8,10H,9,20H2,1-2H3,(H,21,22);1-4H;3-5H,6,10H2,1-2H3;4H,1-3H3;1-4H2;3H,2H2,1H3;;;;
InChIKeyJAYAZWNAXCKLBB-UHFFFAOYSA-N
XLogP22.75
TPSA517.24 Ų
H-Bond Donors6
H-Bond Acceptors37
Rotatable Bonds26
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002403.22
LogP ≤ 522.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158863505?
The IUPAC name of CID 158863505 (CID 158863505) is not available.
What is the SMILES notation for CID 158863505?
The canonical SMILES for CID 158863505 is C1CCOC1.CCO.COC(OC)OC.COc1ccc(CN)c(OC)c1.COc1ccc(CNc2c(N)cnc3ccc(Cl)cc23)c(OC)c1.COc1ccc(CNc2c([N+](=O)[O-])cnc3ccc(Cl)cc23)c(OC)c1.COc1ccc(Cn2cnc3c(=O)[nH]c4ccc(Cl)cc4c32)c(OC)c1.COc1ccc(Cn2cnc3cnc4ccc(Cl)cc4c32)c(OC)c1.O=P(Cl)(Cl)Cl.O=S(=O)=S(=O)=O.O=[N+]([O-])c1cnc2ccc(Cl)cc2c1Cl.[Na][Na].
What is the InChIKey of CID 158863505?
The InChIKey is JAYAZWNAXCKLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3.C19H16ClN3O2.C18H16ClN3O4.C18H18ClN3O2.C9H4Cl2N2O2.C9H13NO2.C4H10O3.C4H8O.C2H6O.Cl3OP.2Na.O4S2/c1-25-13-5-3-11(16(8-13)26-2)9-23-10-21-17-18(23)14-7-12(20)4-6-15(14)22-19(17)24;1-24-14-5-3-12(18(8-14)25-2)10-23-11-22-17-9-21-16-6-4-13(20)7-15(16)19(17)23;1-25-13-5-3-11(17(8-13)26-2)9-21-18-14-7-12(19)4-6-15(14)20-10-16(18)22(23)24;1-23-13-5-3-11(17(8-13)24-2)9-22-18-14-7-12(19)4-6-16(14)21-10-15(18)20;10-5-1-2-7-6(3-5)9(11)8(4-12-7)13(14)15;1-11-8-4-3-7(6-10)9(5-8)12-2;1-5-4(6-2)7-3;1-2-4-5-3-1;1-2-3;1-5(2,3)4;;;1-5(2)6(3)4/h3-8,10H,9H2,1-2H3,(H,22,24);3-9,11H,10H2,1-2H3;3-8,10H,9H2,1-2H3,(H,20,21);3-8,10H,9,20H2,1-2H3,(H,21,22);1-4H;3-5H,6,10H2,1-2H3;4H,1-3H3;1-4H2;3H,2H2,1H3;;;;.
What are the key properties of CID 158863505?
CID 158863505 has a molecular weight of 2403.22 g/mol, XLogP of 22.75, 26 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158863505 is sourced from PubChem (CID 158863505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).