CID 160880740

C127H173BBrFN9Na2O23Ti — CID 160880740

IUPAC—
SMILESC.C.C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(-c3ccccc3)ccn12)N1CCOCC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2c(-c3ccccc3)ccn2c(C(C)=O)c1C.CCOC(=O)c1cc2c(Br)ccn2c(C(C)=O)c1C.Cc1c(C(=O)O)cc2c(-c3ccccc3)ccn2c1C(C)N1CCOCC1.Cc1c(C(=O)OC(C)C)cc2c(-c3ccccc3)ccn2c1C(C)N1CCOCC1.[2H]CF.[B].[H-].[Na+].[Na+].[OH-].[Ti]
InChIInChI=1S/C25H30N2O3.C25H28N2O3.C22H24N2O3.C20H19NO3.C14H14BrNO3.C4H9NO.4C3H8O.C2H4O2.CH3F.2CH4.B.2Na.H2O.Ti.H/c2*1-17(2)30-25(28)22-16-23-21(20-8-6-5-7-9-20)10-11-27(23)24(18(22)3)19(4)26-12-14-29-15-13-26;1-15-19(22(25)26)14-20-18(17-6-4-3-5-7-17)8-9-24(20)21(15)16(2)23-10-12-27-13-11-23;1-4-24-20(23)17-12-18-16(15-8-6-5-7-9-15)10-11-21(18)19(13(17)2)14(3)22;1-4-19-14(18)10-7-12-11(15)5-6-16(12)13(8(10)2)9(3)17;1-3-6-4-2-5-1;4*1-3(2)4;1-2(3)4;1-2;;;;;;;;/h5-11,16-17,19H,12-15H2,1-4H3;5-11,16-17H,4,12-15H2,1-3H3;3-9,14,16H,10-13H2,1-2H3,(H,25,26);5-12H,4H2,1-3H3;5-7H,4H2,1-3H3;5H,1-4H2;4*3-4H,1-2H3;1H3,(H,3,4);1H3;2*1H4;;;;1H2;;/q;;;;;;;;;;;;;;;2*+1;;;-1/p-1/i;;;;;;;;;;;1D;;;;;;;;
InChIKeyCNFZPUIBSBEOML-JWTIPSSBSA-M
MW2398.39 g/mol
LogP18.01
Rot. Bonds21

About CID 160880740

CID 160880740 (PubChem CID 160880740) has the molecular formula C127H173BBrFN9Na2O23Ti and a molecular weight of 2398.39 g/mol.

Molecular Properties

Compound NameCID 160880740
PubChem CID160880740
Molecular FormulaC127H173BBrFN9Na2O23Ti
Molecular Weight2398.39 g/mol
Exact Mass2396.12
IUPAC Name—
SMILESC.C.C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(-c3ccccc3)ccn12)N1CCOCC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2c(-c3ccccc3)ccn2c(C(C)=O)c1C.CCOC(=O)c1cc2c(Br)ccn2c(C(C)=O)c1C.Cc1c(C(=O)O)cc2c(-c3ccccc3)ccn2c1C(C)N1CCOCC1.Cc1c(C(=O)OC(C)C)cc2c(-c3ccccc3)ccn2c1C(C)N1CCOCC1.[2H]CF.[B].[H-].[Na+].[Na+].[OH-].[Ti]
InChIInChI=1S/C25H30N2O3.C25H28N2O3.C22H24N2O3.C20H19NO3.C14H14BrNO3.C4H9NO.4C3H8O.C2H4O2.CH3F.2CH4.B.2Na.H2O.Ti.H/c2*1-17(2)30-25(28)22-16-23-21(20-8-6-5-7-9-20)10-11-27(23)24(18(22)3)19(4)26-12-14-29-15-13-26;1-15-19(22(25)26)14-20-18(17-6-4-3-5-7-17)8-9-24(20)21(15)16(2)23-10-12-27-13-11-23;1-4-24-20(23)17-12-18-16(15-8-6-5-7-9-15)10-11-21(18)19(13(17)2)14(3)22;1-4-19-14(18)10-7-12-11(15)5-6-16(12)13(8(10)2)9(3)17;1-3-6-4-2-5-1;4*1-3(2)4;1-2(3)4;1-2;;;;;;;;/h5-11,16-17,19H,12-15H2,1-4H3;5-11,16-17H,4,12-15H2,1-3H3;3-9,14,16H,10-13H2,1-2H3,(H,25,26);5-12H,4H2,1-3H3;5-7H,4H2,1-3H3;5H,1-4H2;4*3-4H,1-2H3;1H3,(H,3,4);1H3;2*1H4;;;;1H2;;/q;;;;;;;;;;;;;;;2*+1;;;-1/p-1/i;;;;;;;;;;;1D;;;;;;;;
InChIKeyCNFZPUIBSBEOML-JWTIPSSBSA-M
XLogP18.01
TPSA405.58 Ų
H-Bond Donors7
H-Bond Acceptors30
Rotatable Bonds21
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002398.39
LogP ≤ 518.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1030

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 160880740?
The IUPAC name of CID 160880740 (CID 160880740) is not available.
What is the SMILES notation for CID 160880740?
The canonical SMILES for CID 160880740 is C.C.C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(-c3ccccc3)ccn12)N1CCOCC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2c(-c3ccccc3)ccn2c(C(C)=O)c1C.CCOC(=O)c1cc2c(Br)ccn2c(C(C)=O)c1C.Cc1c(C(=O)O)cc2c(-c3ccccc3)ccn2c1C(C)N1CCOCC1.Cc1c(C(=O)OC(C)C)cc2c(-c3ccccc3)ccn2c1C(C)N1CCOCC1.[2H]CF.[B].[H-].[Na+].[Na+].[OH-].[Ti].
What is the InChIKey of CID 160880740?
The InChIKey is CNFZPUIBSBEOML-JWTIPSSBSA-M. The full InChI is InChI=1S/C25H30N2O3.C25H28N2O3.C22H24N2O3.C20H19NO3.C14H14BrNO3.C4H9NO.4C3H8O.C2H4O2.CH3F.2CH4.B.2Na.H2O.Ti.H/c2*1-17(2)30-25(28)22-16-23-21(20-8-6-5-7-9-20)10-11-27(23)24(18(22)3)19(4)26-12-14-29-15-13-26;1-15-19(22(25)26)14-20-18(17-6-4-3-5-7-17)8-9-24(20)21(15)16(2)23-10-12-27-13-11-23;1-4-24-20(23)17-12-18-16(15-8-6-5-7-9-15)10-11-21(18)19(13(17)2)14(3)22;1-4-19-14(18)10-7-12-11(15)5-6-16(12)13(8(10)2)9(3)17;1-3-6-4-2-5-1;4*1-3(2)4;1-2(3)4;1-2;;;;;;;;/h5-11,16-17,19H,12-15H2,1-4H3;5-11,16-17H,4,12-15H2,1-3H3;3-9,14,16H,10-13H2,1-2H3,(H,25,26);5-12H,4H2,1-3H3;5-7H,4H2,1-3H3;5H,1-4H2;4*3-4H,1-2H3;1H3,(H,3,4);1H3;2*1H4;;;;1H2;;/q;;;;;;;;;;;;;;;2*+1;;;-1/p-1/i;;;;;;;;;;;1D;;;;;;;;.
What are the key properties of CID 160880740?
CID 160880740 has a molecular weight of 2398.39 g/mol, XLogP of 18.01, 21 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160880740 is sourced from PubChem (CID 160880740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).