CID 158472800

C126H183BClN18Na2O17Ti — CID 158472800

IUPAC—
SMILESC=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cccnc3)cn12)N1CCC(N(C)C)CC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2cc(-c3cccnc3)cn2c(C(C)=O)c1C.CN(C)C1CCNCC1.Cc1c(C(=O)O)cc2cc(-c3cccnc3)cn2c1C(C)N1CCC(N(C)C)CC1.Cc1c(C(=O)OC(C)C)cc2cc(-c3cccnc3)cn2c1C(C)N1CCC(N(C)C)CC1.Cc1cc(C)c(CNCl)c(=O)[nH]1.[B].[H-].[Na+].[Na+].[OH-].[Ti]
InChIInChI=1S/C27H36N4O2.C27H34N4O2.C24H30N4O2.C19H18N2O3.C8H11ClN2O.C7H16N2.4C3H8O.C2H4O2.B.2Na.H2O.Ti.H/c2*1-18(2)33-27(32)25-15-24-14-22(21-8-7-11-28-16-21)17-31(24)26(19(25)3)20(4)30-12-9-23(10-13-30)29(5)6;1-16-22(24(29)30)13-21-12-19(18-6-5-9-25-14-18)15-28(21)23(16)17(2)27-10-7-20(8-11-27)26(3)4;1-4-24-19(23)17-9-16-8-15(14-6-5-7-20-10-14)11-21(16)18(12(17)2)13(3)22;1-5-3-6(2)11-8(12)7(5)4-10-9;1-9(2)7-3-5-8-6-4-7;4*1-3(2)4;1-2(3)4;;;;;;/h7-8,11,14-18,20,23H,9-10,12-13H2,1-6H3;7-8,11,14-18,23H,4,9-10,12-13H2,1-3,5-6H3;5-6,9,12-15,17,20H,7-8,10-11H2,1-4H3,(H,29,30);5-11H,4H2,1-3H3;3,10H,4H2,1-2H3,(H,11,12);7-8H,3-6H2,1-2H3;4*3-4H,1-2H3;1H3,(H,3,4);;;;1H2;;/q;;;;;;;;;;;;2*+1;;;-1/p-1
InChIKeyVXUSJBPOPGASLX-UHFFFAOYSA-M
MW2362.07 g/mol
LogP14.35
Rot. Bonds24

About CID 158472800

CID 158472800 (PubChem CID 158472800) has the molecular formula C126H183BClN18Na2O17Ti and a molecular weight of 2362.07 g/mol.

Molecular Properties

Compound NameCID 158472800
PubChem CID158472800
Molecular FormulaC126H183BClN18Na2O17Ti
Molecular Weight2362.07 g/mol
Exact Mass2360.31
IUPAC Name—
SMILESC=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cccnc3)cn12)N1CCC(N(C)C)CC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2cc(-c3cccnc3)cn2c(C(C)=O)c1C.CN(C)C1CCNCC1.Cc1c(C(=O)O)cc2cc(-c3cccnc3)cn2c1C(C)N1CCC(N(C)C)CC1.Cc1c(C(=O)OC(C)C)cc2cc(-c3cccnc3)cn2c1C(C)N1CCC(N(C)C)CC1.Cc1cc(C)c(CNCl)c(=O)[nH]1.[B].[H-].[Na+].[Na+].[OH-].[Ti]
InChIInChI=1S/C27H36N4O2.C27H34N4O2.C24H30N4O2.C19H18N2O3.C8H11ClN2O.C7H16N2.4C3H8O.C2H4O2.B.2Na.H2O.Ti.H/c2*1-18(2)33-27(32)25-15-24-14-22(21-8-7-11-28-16-21)17-31(24)26(19(25)3)20(4)30-12-9-23(10-13-30)29(5)6;1-16-22(24(29)30)13-21-12-19(18-6-5-9-25-14-18)15-28(21)23(16)17(2)27-10-7-20(8-11-27)26(3)4;1-4-24-19(23)17-9-16-8-15(14-6-5-7-20-10-14)11-21(16)18(12(17)2)13(3)22;1-5-3-6(2)11-8(12)7(5)4-10-9;1-9(2)7-3-5-8-6-4-7;4*1-3(2)4;1-2(3)4;;;;;;/h7-8,11,14-18,20,23H,9-10,12-13H2,1-6H3;7-8,11,14-18,23H,4,9-10,12-13H2,1-3,5-6H3;5-6,9,12-15,17,20H,7-8,10-11H2,1-4H3,(H,29,30);5-11H,4H2,1-3H3;3,10H,4H2,1-2H3,(H,11,12);7-8H,3-6H2,1-2H3;4*3-4H,1-2H3;1H3,(H,3,4);;;;1H2;;/q;;;;;;;;;;;;2*+1;;;-1/p-1
InChIKeyVXUSJBPOPGASLX-UHFFFAOYSA-M
XLogP14.35
TPSA430.29 Ų
H-Bond Donors9
H-Bond Acceptors32
Rotatable Bonds24
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002362.07
LogP ≤ 514.35
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158472800?
The IUPAC name of CID 158472800 (CID 158472800) is not available.
What is the SMILES notation for CID 158472800?
The canonical SMILES for CID 158472800 is C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cccnc3)cn12)N1CCC(N(C)C)CC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2cc(-c3cccnc3)cn2c(C(C)=O)c1C.CN(C)C1CCNCC1.Cc1c(C(=O)O)cc2cc(-c3cccnc3)cn2c1C(C)N1CCC(N(C)C)CC1.Cc1c(C(=O)OC(C)C)cc2cc(-c3cccnc3)cn2c1C(C)N1CCC(N(C)C)CC1.Cc1cc(C)c(CNCl)c(=O)[nH]1.[B].[H-].[Na+].[Na+].[OH-].[Ti].
What is the InChIKey of CID 158472800?
The InChIKey is VXUSJBPOPGASLX-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H36N4O2.C27H34N4O2.C24H30N4O2.C19H18N2O3.C8H11ClN2O.C7H16N2.4C3H8O.C2H4O2.B.2Na.H2O.Ti.H/c2*1-18(2)33-27(32)25-15-24-14-22(21-8-7-11-28-16-21)17-31(24)26(19(25)3)20(4)30-12-9-23(10-13-30)29(5)6;1-16-22(24(29)30)13-21-12-19(18-6-5-9-25-14-18)15-28(21)23(16)17(2)27-10-7-20(8-11-27)26(3)4;1-4-24-19(23)17-9-16-8-15(14-6-5-7-20-10-14)11-21(16)18(12(17)2)13(3)22;1-5-3-6(2)11-8(12)7(5)4-10-9;1-9(2)7-3-5-8-6-4-7;4*1-3(2)4;1-2(3)4;;;;;;/h7-8,11,14-18,20,23H,9-10,12-13H2,1-6H3;7-8,11,14-18,23H,4,9-10,12-13H2,1-3,5-6H3;5-6,9,12-15,17,20H,7-8,10-11H2,1-4H3,(H,29,30);5-11H,4H2,1-3H3;3,10H,4H2,1-2H3,(H,11,12);7-8H,3-6H2,1-2H3;4*3-4H,1-2H3;1H3,(H,3,4);;;;1H2;;/q;;;;;;;;;;;;2*+1;;;-1/p-1.
What are the key properties of CID 158472800?
CID 158472800 has a molecular weight of 2362.07 g/mol, XLogP of 14.35, 24 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158472800 is sourced from PubChem (CID 158472800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).