CID 159401160

C87H117B2Br2N9O24PS3 — CID 159401160

IUPAC—
SMILESC.C.C1CCOC1.C=C(C(=O)OC)P(=O)(OC)OC.COC(=O)C1=Cc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N4CCOCC4)cc3n2C1.NS(=O)(=O)N1CCOCC1.O=C(NS(=O)(=O)N1CCOCC1)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.O=C(O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.O=Cc1ccccc1B(O)O.[B]
InChIInChI=1S/C30H33N3O6S.C19H24BrN3O4S.C15H16BrNO2.C7H7BO3.C6H11O5P.C4H10N2O3S.C4H8O.2CH4.B/c1-38-30(35)23-17-21-9-5-6-10-24(21)28-27(20-7-3-2-4-8-20)25-12-11-22(18-26(25)33(28)19-23)29(34)31-40(36,37)32-13-15-39-16-14-32;20-18-17(13-4-2-1-3-5-13)15-7-6-14(12-16(15)21-18)19(24)22-28(25,26)23-8-10-27-11-9-23;16-14-13(9-4-2-1-3-5-9)11-7-6-10(15(18)19)8-12(11)17-14;9-5-6-3-1-2-4-7(6)8(10)11;1-5(6(7)9-2)12(8,10-3)11-4;5-10(7,8)6-1-3-9-4-2-6;1-2-4-5-3-1;;;/h5-6,9-12,17-18,20H,2-4,7-8,13-16,19H2,1H3,(H,31,34);6-7,12-13,21H,1-5,8-11H2,(H,22,24);6-9,17H,1-5H2,(H,18,19);1-5,10-11H;1H2,2-4H3;1-4H2,(H2,5,7,8);1-4H2;2*1H4;
InChIKeyZBJDIJUXMNVBBC-UHFFFAOYSA-N
MW1981.54 g/mol
LogP12.74
Rot. Bonds18

About CID 159401160

CID 159401160 (PubChem CID 159401160) has the molecular formula C87H117B2Br2N9O24PS3 and a molecular weight of 1981.54 g/mol.

Molecular Properties

Compound NameCID 159401160
PubChem CID159401160
Molecular FormulaC87H117B2Br2N9O24PS3
Molecular Weight1981.54 g/mol
Exact Mass1978.57
IUPAC Name—
SMILESC.C.C1CCOC1.C=C(C(=O)OC)P(=O)(OC)OC.COC(=O)C1=Cc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N4CCOCC4)cc3n2C1.NS(=O)(=O)N1CCOCC1.O=C(NS(=O)(=O)N1CCOCC1)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.O=C(O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.O=Cc1ccccc1B(O)O.[B]
InChIInChI=1S/C30H33N3O6S.C19H24BrN3O4S.C15H16BrNO2.C7H7BO3.C6H11O5P.C4H10N2O3S.C4H8O.2CH4.B/c1-38-30(35)23-17-21-9-5-6-10-24(21)28-27(20-7-3-2-4-8-20)25-12-11-22(18-26(25)33(28)19-23)29(34)31-40(36,37)32-13-15-39-16-14-32;20-18-17(13-4-2-1-3-5-13)15-7-6-14(12-16(15)21-18)19(24)22-28(25,26)23-8-10-27-11-9-23;16-14-13(9-4-2-1-3-5-9)11-7-6-10(15(18)19)8-12(11)17-14;9-5-6-3-1-2-4-7(6)8(10)11;1-5(6(7)9-2)12(8,10-3)11-4;5-10(7,8)6-1-3-9-4-2-6;1-2-4-5-3-1;;;/h5-6,9-12,17-18,20H,2-4,7-8,13-16,19H2,1H3,(H,31,34);6-7,12-13,21H,1-5,8-11H2,(H,22,24);6-9,17H,1-5H2,(H,18,19);1-5,10-11H;1H2,2-4H3;1-4H2,(H2,5,7,8);1-4H2;2*1H4;
InChIKeyZBJDIJUXMNVBBC-UHFFFAOYSA-N
XLogP12.74
TPSA452.75 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001981.54
LogP ≤ 512.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159401160?
The IUPAC name of CID 159401160 (CID 159401160) is not available.
What is the SMILES notation for CID 159401160?
The canonical SMILES for CID 159401160 is C.C.C1CCOC1.C=C(C(=O)OC)P(=O)(OC)OC.COC(=O)C1=Cc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N4CCOCC4)cc3n2C1.NS(=O)(=O)N1CCOCC1.O=C(NS(=O)(=O)N1CCOCC1)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.O=C(O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.O=Cc1ccccc1B(O)O.[B].
What is the InChIKey of CID 159401160?
The InChIKey is ZBJDIJUXMNVBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O6S.C19H24BrN3O4S.C15H16BrNO2.C7H7BO3.C6H11O5P.C4H10N2O3S.C4H8O.2CH4.B/c1-38-30(35)23-17-21-9-5-6-10-24(21)28-27(20-7-3-2-4-8-20)25-12-11-22(18-26(25)33(28)19-23)29(34)31-40(36,37)32-13-15-39-16-14-32;20-18-17(13-4-2-1-3-5-13)15-7-6-14(12-16(15)21-18)19(24)22-28(25,26)23-8-10-27-11-9-23;16-14-13(9-4-2-1-3-5-9)11-7-6-10(15(18)19)8-12(11)17-14;9-5-6-3-1-2-4-7(6)8(10)11;1-5(6(7)9-2)12(8,10-3)11-4;5-10(7,8)6-1-3-9-4-2-6;1-2-4-5-3-1;;;/h5-6,9-12,17-18,20H,2-4,7-8,13-16,19H2,1H3,(H,31,34);6-7,12-13,21H,1-5,8-11H2,(H,22,24);6-9,17H,1-5H2,(H,18,19);1-5,10-11H;1H2,2-4H3;1-4H2,(H2,5,7,8);1-4H2;2*1H4;.
What are the key properties of CID 159401160?
CID 159401160 has a molecular weight of 1981.54 g/mol, XLogP of 12.74, 18 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159401160 is sourced from PubChem (CID 159401160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).