CID 159979283

C110H163B2BrN7Na2O26Ti — CID 159979283

IUPAC—
SMILESC1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(C3=CCOCC3)cn12)N1CCOCC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CC1(C)OB(C2=CCOCC2)OC1(C)C.CCOC(=O)c1cc2cc(Br)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(C3=CCOCC3)cn2c(C(C)=O)c1C.Cc1c(C(=O)OC(C)C)cc2cc(C3=CCOCC3)cn2c1C(C)N1CCOCC1.[B].[H-].[Na+].[Na+].[OH-].[Ti]
InChIInChI=1S/C24H32N2O4.C24H30N2O4.C19H21NO4.C14H14BrNO3.C11H19BO3.C4H9NO.4C3H8O.C2H4O2.B.2Na.H2O.Ti.H/c2*1-16(2)30-24(27)22-14-21-13-20(19-5-9-28-10-6-19)15-26(21)23(17(22)3)18(4)25-7-11-29-12-8-25;1-4-24-19(22)17-10-16-9-15(14-5-7-23-8-6-14)11-20(16)18(12(17)2)13(3)21;1-4-19-14(18)12-6-11-5-10(15)7-16(11)13(8(12)2)9(3)17;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;1-3-6-4-2-5-1;4*1-3(2)4;1-2(3)4;;;;;;/h5,13-16,18H,6-12H2,1-4H3;5,13-16H,4,6-12H2,1-3H3;5,9-11H,4,6-8H2,1-3H3;5-7H,4H2,1-3H3;5H,6-8H2,1-4H3;5H,1-4H2;4*3-4H,1-2H3;1H3,(H,3,4);;;;1H2;;/q;;;;;;;;;;;;2*+1;;;-1/p-1
InChIKeyUGSWTTCWOGPCPK-UHFFFAOYSA-M
MW2194.91 g/mol
LogP11.52
Rot. Bonds18

About CID 159979283

CID 159979283 (PubChem CID 159979283) has the molecular formula C110H163B2BrN7Na2O26Ti and a molecular weight of 2194.91 g/mol.

Molecular Properties

Compound NameCID 159979283
PubChem CID159979283
Molecular FormulaC110H163B2BrN7Na2O26Ti
Molecular Weight2194.91 g/mol
Exact Mass2193.03
IUPAC Name—
SMILESC1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(C3=CCOCC3)cn12)N1CCOCC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CC1(C)OB(C2=CCOCC2)OC1(C)C.CCOC(=O)c1cc2cc(Br)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(C3=CCOCC3)cn2c(C(C)=O)c1C.Cc1c(C(=O)OC(C)C)cc2cc(C3=CCOCC3)cn2c1C(C)N1CCOCC1.[B].[H-].[Na+].[Na+].[OH-].[Ti]
InChIInChI=1S/C24H32N2O4.C24H30N2O4.C19H21NO4.C14H14BrNO3.C11H19BO3.C4H9NO.4C3H8O.C2H4O2.B.2Na.H2O.Ti.H/c2*1-16(2)30-24(27)22-14-21-13-20(19-5-9-28-10-6-19)15-26(21)23(17(22)3)18(4)25-7-11-29-12-8-25;1-4-24-19(22)17-10-16-9-15(14-5-7-23-8-6-14)11-20(16)18(12(17)2)13(3)21;1-4-19-14(18)12-6-11-5-10(15)7-16(11)13(8(12)2)9(3)17;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;1-3-6-4-2-5-1;4*1-3(2)4;1-2(3)4;;;;;;/h5,13-16,18H,6-12H2,1-4H3;5,13-16H,4,6-12H2,1-3H3;5,9-11H,4,6-8H2,1-3H3;5-7H,4H2,1-3H3;5H,6-8H2,1-4H3;5H,1-4H2;4*3-4H,1-2H3;1H3,(H,3,4);;;;1H2;;/q;;;;;;;;;;;;2*+1;;;-1/p-1
InChIKeyUGSWTTCWOGPCPK-UHFFFAOYSA-M
XLogP11.52
TPSA406.78 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds18
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002194.91
LogP ≤ 511.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159979283?
The IUPAC name of CID 159979283 (CID 159979283) is not available.
What is the SMILES notation for CID 159979283?
The canonical SMILES for CID 159979283 is C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(C3=CCOCC3)cn12)N1CCOCC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CC1(C)OB(C2=CCOCC2)OC1(C)C.CCOC(=O)c1cc2cc(Br)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(C3=CCOCC3)cn2c(C(C)=O)c1C.Cc1c(C(=O)OC(C)C)cc2cc(C3=CCOCC3)cn2c1C(C)N1CCOCC1.[B].[H-].[Na+].[Na+].[OH-].[Ti].
What is the InChIKey of CID 159979283?
The InChIKey is UGSWTTCWOGPCPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H32N2O4.C24H30N2O4.C19H21NO4.C14H14BrNO3.C11H19BO3.C4H9NO.4C3H8O.C2H4O2.B.2Na.H2O.Ti.H/c2*1-16(2)30-24(27)22-14-21-13-20(19-5-9-28-10-6-19)15-26(21)23(17(22)3)18(4)25-7-11-29-12-8-25;1-4-24-19(22)17-10-16-9-15(14-5-7-23-8-6-14)11-20(16)18(12(17)2)13(3)21;1-4-19-14(18)12-6-11-5-10(15)7-16(11)13(8(12)2)9(3)17;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;1-3-6-4-2-5-1;4*1-3(2)4;1-2(3)4;;;;;;/h5,13-16,18H,6-12H2,1-4H3;5,13-16H,4,6-12H2,1-3H3;5,9-11H,4,6-8H2,1-3H3;5-7H,4H2,1-3H3;5H,6-8H2,1-4H3;5H,1-4H2;4*3-4H,1-2H3;1H3,(H,3,4);;;;1H2;;/q;;;;;;;;;;;;2*+1;;;-1/p-1.
What are the key properties of CID 159979283?
CID 159979283 has a molecular weight of 2194.91 g/mol, XLogP of 11.52, 18 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159979283 is sourced from PubChem (CID 159979283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).