CID 159196826

C142H215B2BrN19Na2O30Ti — CID 159196826

IUPAC—
SMILESC1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cnn(N4CCC(C(=O)OC(C)(C)C)CC4)c3)cn12)N1CCOCC1.CC(=O)O.CC(C)(C)OC(=O)N1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2cc(-c3cnn(N4CCC(C(=O)OC(C)(C)C)CC4)c3)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(Br)cn2c(C(C)=O)c1C.Cc1c(C(=O)OC(C)C)cc2cc(-c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)cn2c1C(C)N1CCOCC1.[B].[H-].[Na+].[Na+].[OH-].[Ti]
InChIInChI=1S/C32H45N5O5.C32H43N5O5.C27H34N4O5.C19H32BN3O4.C14H14BrNO3.C4H9NO.4C3H8O.C2H4O2.B.2Na.H2O.Ti.H/c1-21(2)41-30(38)28-17-27-16-24(19-36(27)29(22(28)3)23(4)34-12-14-40-15-13-34)25-18-33-37(20-25)26-8-10-35(11-9-26)31(39)42-32(5,6)7;1-21(2)41-31(39)28-17-27-16-25(19-36(27)29(22(28)3)23(4)34-12-14-40-15-13-34)26-18-33-37(20-26)35-10-8-24(9-11-35)30(38)42-32(5,6)7;1-7-35-26(34)23-13-22-12-20(15-30(22)24(17(23)2)18(3)32)21-14-28-31(16-21)29-10-8-19(9-11-29)25(33)36-27(4,5)6;1-17(2,3)25-16(24)22-10-8-15(9-11-22)23-13-14(12-21-23)20-26-18(4,5)19(6,7)27-20;1-4-19-14(18)12-6-11-5-10(15)7-16(11)13(8(12)2)9(3)17;1-3-6-4-2-5-1;4*1-3(2)4;1-2(3)4;;;;;;/h16-21,23,26H,8-15H2,1-7H3;16-21,24H,4,8-15H2,1-3,5-7H3;12-16,19H,7-11H2,1-6H3;12-13,15H,8-11H2,1-7H3;5-7H,4H2,1-3H3;5H,1-4H2;4*3-4H,1-2H3;1H3,(H,3,4);;;;1H2;;/q;;;;;;;;;;;;2*+1;;;-1/p-1
InChIKeyPVYPMDABRNWYEA-UHFFFAOYSA-M
MW2863.76 g/mol
LogP15.44
Rot. Bonds24

About CID 159196826

CID 159196826 (PubChem CID 159196826) has the molecular formula C142H215B2BrN19Na2O30Ti and a molecular weight of 2863.76 g/mol.

Molecular Properties

Compound NameCID 159196826
PubChem CID159196826
Molecular FormulaC142H215B2BrN19Na2O30Ti
Molecular Weight2863.76 g/mol
Exact Mass2861.45
IUPAC Name—
SMILESC1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cnn(N4CCC(C(=O)OC(C)(C)C)CC4)c3)cn12)N1CCOCC1.CC(=O)O.CC(C)(C)OC(=O)N1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2cc(-c3cnn(N4CCC(C(=O)OC(C)(C)C)CC4)c3)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(Br)cn2c(C(C)=O)c1C.Cc1c(C(=O)OC(C)C)cc2cc(-c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)cn2c1C(C)N1CCOCC1.[B].[H-].[Na+].[Na+].[OH-].[Ti]
InChIInChI=1S/C32H45N5O5.C32H43N5O5.C27H34N4O5.C19H32BN3O4.C14H14BrNO3.C4H9NO.4C3H8O.C2H4O2.B.2Na.H2O.Ti.H/c1-21(2)41-30(38)28-17-27-16-24(19-36(27)29(22(28)3)23(4)34-12-14-40-15-13-34)25-18-33-37(20-25)26-8-10-35(11-9-26)31(39)42-32(5,6)7;1-21(2)41-31(39)28-17-27-16-25(19-36(27)29(22(28)3)23(4)34-12-14-40-15-13-34)26-18-33-37(20-26)35-10-8-24(9-11-35)30(38)42-32(5,6)7;1-7-35-26(34)23-13-22-12-20(15-30(22)24(17(23)2)18(3)32)21-14-28-31(16-21)29-10-8-19(9-11-29)25(33)36-27(4,5)6;1-17(2,3)25-16(24)22-10-8-15(9-11-22)23-13-14(12-21-23)20-26-18(4,5)19(6,7)27-20;1-4-19-14(18)12-6-11-5-10(15)7-16(11)13(8(12)2)9(3)17;1-3-6-4-2-5-1;4*1-3(2)4;1-2(3)4;;;;;;/h16-21,23,26H,8-15H2,1-7H3;16-21,24H,4,8-15H2,1-3,5-7H3;12-16,19H,7-11H2,1-6H3;12-13,15H,8-11H2,1-7H3;5-7H,4H2,1-3H3;5H,1-4H2;4*3-4H,1-2H3;1H3,(H,3,4);;;;1H2;;/q;;;;;;;;;;;;2*+1;;;-1/p-1
InChIKeyPVYPMDABRNWYEA-UHFFFAOYSA-M
XLogP15.44
TPSA559.30 Ų
H-Bond Donors6
H-Bond Acceptors46
Rotatable Bonds24
Heavy Atoms197
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002863.76
LogP ≤ 515.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1046

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 159196826?
The IUPAC name of CID 159196826 (CID 159196826) is not available.
What is the SMILES notation for CID 159196826?
The canonical SMILES for CID 159196826 is C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cnn(N4CCC(C(=O)OC(C)(C)C)CC4)c3)cn12)N1CCOCC1.CC(=O)O.CC(C)(C)OC(=O)N1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2cc(-c3cnn(N4CCC(C(=O)OC(C)(C)C)CC4)c3)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(Br)cn2c(C(C)=O)c1C.Cc1c(C(=O)OC(C)C)cc2cc(-c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)cn2c1C(C)N1CCOCC1.[B].[H-].[Na+].[Na+].[OH-].[Ti].
What is the InChIKey of CID 159196826?
The InChIKey is PVYPMDABRNWYEA-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H45N5O5.C32H43N5O5.C27H34N4O5.C19H32BN3O4.C14H14BrNO3.C4H9NO.4C3H8O.C2H4O2.B.2Na.H2O.Ti.H/c1-21(2)41-30(38)28-17-27-16-24(19-36(27)29(22(28)3)23(4)34-12-14-40-15-13-34)25-18-33-37(20-25)26-8-10-35(11-9-26)31(39)42-32(5,6)7;1-21(2)41-31(39)28-17-27-16-25(19-36(27)29(22(28)3)23(4)34-12-14-40-15-13-34)26-18-33-37(20-26)35-10-8-24(9-11-35)30(38)42-32(5,6)7;1-7-35-26(34)23-13-22-12-20(15-30(22)24(17(23)2)18(3)32)21-14-28-31(16-21)29-10-8-19(9-11-29)25(33)36-27(4,5)6;1-17(2,3)25-16(24)22-10-8-15(9-11-22)23-13-14(12-21-23)20-26-18(4,5)19(6,7)27-20;1-4-19-14(18)12-6-11-5-10(15)7-16(11)13(8(12)2)9(3)17;1-3-6-4-2-5-1;4*1-3(2)4;1-2(3)4;;;;;;/h16-21,23,26H,8-15H2,1-7H3;16-21,24H,4,8-15H2,1-3,5-7H3;12-16,19H,7-11H2,1-6H3;12-13,15H,8-11H2,1-7H3;5-7H,4H2,1-3H3;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 159196826?
CID 159196826 has a molecular weight of 2863.76 g/mol, XLogP of 15.44, 24 rotatable bonds, 6 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159196826 is sourced from PubChem (CID 159196826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).