CID 160692411

C149H217BFLiN24NaO19S5Ti — CID 160692411

IUPAC—
SMILESC=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cncs3)cn12)N1CCC(N(C)C)CC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2cc(-c3cncs3)cn2c(C(C)=O)c1C.CN(C)C1CCNCC1.Cc1c(C(=O)O)cc2cc(-c3cncs3)cn2c1C(C)N1CCC(N(C)C)CC1.Cc1c(C(=O)OC(C)C)cc2cc(-c3cncs3)cn2c1C(C)N1CCC(N(C)C)CC1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2cc3cc(-c4cncs4)cn3c(C(C)N3CCC(N(C)C)CC3)c2C)c(=O)[nH]1.[2H]CF.[B].[H-].[Li+].[Na+].[OH-].[Ti]
InChIInChI=1S/C30H38N6O2S.C25H34N4O2S.C25H32N4O2S.C22H28N4O2S.C17H16N2O3S.C8H12N2O.C7H16N2.4C3H8O.C2H4O2.CH3F.B.Li.Na.H2O.Ti.H/c1-18-11-19(2)33-30(38)26(18)14-32-29(37)25-13-24-12-22(27-15-31-17-39-27)16-36(24)28(20(25)3)21(4)35-9-7-23(8-10-35)34(5)6;2*1-16(2)31-25(30)22-12-21-11-19(23-13-26-15-32-23)14-29(21)24(17(22)3)18(4)28-9-7-20(8-10-28)27(5)6;1-14-19(22(27)28)10-18-9-16(20-11-23-13-29-20)12-26(18)21(14)15(2)25-7-5-17(6-8-25)24(3)4;1-4-22-17(21)14-6-13-5-12(15-7-18-9-23-15)8-19(13)16(10(14)2)11(3)20;1-5-3-6(2)10-8(11)7(5)4-9;1-9(2)7-3-5-8-6-4-7;4*1-3(2)4;1-2(3)4;1-2;;;;;;/h11-13,15-17,21,23H,7-10,14H2,1-6H3,(H,32,37)(H,33,38);11-16,18,20H,7-10H2,1-6H3;11-16,20H,4,7-10H2,1-3,5-6H3;9-13,15,17H,5-8H2,1-4H3,(H,27,28);5-9H,4H2,1-3H3;3H,4,9H2,1-2H3,(H,10,11);7-8H,3-6H2,1-2H3;4*3-4H,1-2H3;1H3,(H,3,4);1H3;;;;1H2;;/q;;;;;;;;;;;;;;2*+1;;;-1/p-1/i;;;;;;;;;;;;1D;;;;;;
InChIKeyLOLBFFUEWHDAGP-ARLWYTCNSA-M
MW2917.47 g/mol
LogP19.09
Rot. Bonds30

About CID 160692411

CID 160692411 (PubChem CID 160692411) has the molecular formula C149H217BFLiN24NaO19S5Ti and a molecular weight of 2917.47 g/mol.

Molecular Properties

Compound NameCID 160692411
PubChem CID160692411
Molecular FormulaC149H217BFLiN24NaO19S5Ti
Molecular Weight2917.47 g/mol
Exact Mass2915.50
IUPAC Name—
SMILESC=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cncs3)cn12)N1CCC(N(C)C)CC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2cc(-c3cncs3)cn2c(C(C)=O)c1C.CN(C)C1CCNCC1.Cc1c(C(=O)O)cc2cc(-c3cncs3)cn2c1C(C)N1CCC(N(C)C)CC1.Cc1c(C(=O)OC(C)C)cc2cc(-c3cncs3)cn2c1C(C)N1CCC(N(C)C)CC1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2cc3cc(-c4cncs4)cn3c(C(C)N3CCC(N(C)C)CC3)c2C)c(=O)[nH]1.[2H]CF.[B].[H-].[Li+].[Na+].[OH-].[Ti]
InChIInChI=1S/C30H38N6O2S.C25H34N4O2S.C25H32N4O2S.C22H28N4O2S.C17H16N2O3S.C8H12N2O.C7H16N2.4C3H8O.C2H4O2.CH3F.B.Li.Na.H2O.Ti.H/c1-18-11-19(2)33-30(38)26(18)14-32-29(37)25-13-24-12-22(27-15-31-17-39-27)16-36(24)28(20(25)3)21(4)35-9-7-23(8-10-35)34(5)6;2*1-16(2)31-25(30)22-12-21-11-19(23-13-26-15-32-23)14-29(21)24(17(22)3)18(4)28-9-7-20(8-10-28)27(5)6;1-14-19(22(27)28)10-18-9-16(20-11-23-13-29-20)12-26(18)21(14)15(2)25-7-5-17(6-8-25)24(3)4;1-4-22-17(21)14-6-13-5-12(15-7-18-9-23-15)8-19(13)16(10(14)2)11(3)20;1-5-3-6(2)10-8(11)7(5)4-9;1-9(2)7-3-5-8-6-4-7;4*1-3(2)4;1-2(3)4;1-2;;;;;;/h11-13,15-17,21,23H,7-10,14H2,1-6H3,(H,32,37)(H,33,38);11-16,18,20H,7-10H2,1-6H3;11-16,20H,4,7-10H2,1-3,5-6H3;9-13,15,17H,5-8H2,1-4H3,(H,27,28);5-9H,4H2,1-3H3;3H,4,9H2,1-2H3,(H,10,11);7-8H,3-6H2,1-2H3;4*3-4H,1-2H3;1H3,(H,3,4);1H3;;;;1H2;;/q;;;;;;;;;;;;;;2*+1;;;-1/p-1/i;;;;;;;;;;;;1D;;;;;;
InChIKeyLOLBFFUEWHDAGP-ARLWYTCNSA-M
XLogP19.09
TPSA530.02 Ų
H-Bond Donors11
H-Bond Acceptors43
Rotatable Bonds30
Heavy Atoms202
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002917.47
LogP ≤ 519.09
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1043

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 160692411?
The IUPAC name of CID 160692411 (CID 160692411) is not available.
What is the SMILES notation for CID 160692411?
The canonical SMILES for CID 160692411 is C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cncs3)cn12)N1CCC(N(C)C)CC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2cc(-c3cncs3)cn2c(C(C)=O)c1C.CN(C)C1CCNCC1.Cc1c(C(=O)O)cc2cc(-c3cncs3)cn2c1C(C)N1CCC(N(C)C)CC1.Cc1c(C(=O)OC(C)C)cc2cc(-c3cncs3)cn2c1C(C)N1CCC(N(C)C)CC1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2cc3cc(-c4cncs4)cn3c(C(C)N3CCC(N(C)C)CC3)c2C)c(=O)[nH]1.[2H]CF.[B].[H-].[Li+].[Na+].[OH-].[Ti].
What is the InChIKey of CID 160692411?
The InChIKey is LOLBFFUEWHDAGP-ARLWYTCNSA-M. The full InChI is InChI=1S/C30H38N6O2S.C25H34N4O2S.C25H32N4O2S.C22H28N4O2S.C17H16N2O3S.C8H12N2O.C7H16N2.4C3H8O.C2H4O2.CH3F.B.Li.Na.H2O.Ti.H/c1-18-11-19(2)33-30(38)26(18)14-32-29(37)25-13-24-12-22(27-15-31-17-39-27)16-36(24)28(20(25)3)21(4)35-9-7-23(8-10-35)34(5)6;2*1-16(2)31-25(30)22-12-21-11-19(23-13-26-15-32-23)14-29(21)24(17(22)3)18(4)28-9-7-20(8-10-28)27(5)6;1-14-19(22(27)28)10-18-9-16(20-11-23-13-29-20)12-26(18)21(14)15(2)25-7-5-17(6-8-25)24(3)4;1-4-22-17(21)14-6-13-5-12(15-7-18-9-23-15)8-19(13)16(10(14)2)11(3)20;1-5-3-6(2)10-8(11)7(5)4-9;1-9(2)7-3-5-8-6-4-7;4*1-3(2)4;1-2(3)4;1-2;;;;;;/h11-13,15-17,21,23H,7-10,14H2,1-6H3,(H,32,37)(H,33,38);11-16,18,20H,7-10H2,1-6H3;11-16,20H,4,7-10H2,1-3,5-6H3;9-13,15,17H,5-8H2,1-4H3,(H,27,28);5-9H,4H2,1-3H3;3H,4,9H2,1-2H3,(H,10,11);7-8H,3-6H2,1-2H3;4*3-4H,1-2H3;1H3,(H,3,4);1H3;;;;1H2;;/q;;;;;;;;;;;;;;2*+1;;;-1/p-1/i;;;;;;;;;;;;1D;;;;;;.
What are the key properties of CID 160692411?
CID 160692411 has a molecular weight of 2917.47 g/mol, XLogP of 19.09, 30 rotatable bonds, 11 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160692411 is sourced from PubChem (CID 160692411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).