CID 158640814

C141H197BN29Na2O15 — CID 158640814

IUPAC—
SMILESC=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cncn3C)cn12)N1CCC(N(C)C)CC1.CC(=O)O.CCOC(=O)c1cc2cc(-c3cncn3C)cn2c(C(C)=O)c1C.CN(C)C1CCNCC1.Cc1c(C(=O)O)cc2cc(-c3cncn3C)cn2c1C(C)N1CCC(N(C)C)CC1.Cc1c(C(=O)OC(C)C)cc2cc(-c3cncn3C)cn2c1C(C)N1CCC(N(C)C)CC1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2cc3cc(-c4cncn4C)cn3c(C(C)N3CCC(N(C)C)CC3)c2C)c(=O)[nH]1.[B].[H-].[Na+].[Na+].[OH-]
InChIInChI=1S/C31H41N7O2.C26H37N5O2.C26H35N5O2.C23H31N5O2.C18H19N3O3.C8H12N2O.C7H16N2.C2H4O2.B.2Na.H2O.H/c1-19-12-20(2)34-31(40)27(19)15-33-30(39)26-14-25-13-23(28-16-32-18-36(28)7)17-38(25)29(21(26)3)22(4)37-10-8-24(9-11-37)35(5)6;2*1-17(2)33-26(32)23-13-22-12-20(24-14-27-16-29(24)7)15-31(22)25(18(23)3)19(4)30-10-8-21(9-11-30)28(5)6;1-15-20(23(29)30)11-19-10-17(21-12-24-14-26(21)5)13-28(19)22(15)16(2)27-8-6-18(7-9-27)25(3)4;1-5-24-18(23)15-7-14-6-13(16-8-19-10-20(16)4)9-21(14)17(11(15)2)12(3)22;1-5-3-6(2)10-8(11)7(5)4-9;1-9(2)7-3-5-8-6-4-7;1-2(3)4;;;;;/h12-14,16-18,22,24H,8-11,15H2,1-7H3,(H,33,39)(H,34,40);12-17,19,21H,8-11H2,1-7H3;12-17,21H,4,8-11H2,1-3,5-7H3;10-14,16,18H,6-9H2,1-5H3,(H,29,30);6-10H,5H2,1-4H3;3H,4,9H2,1-2H3,(H,10,11);7-8H,3-6H2,1-2H3;1H3,(H,3,4);;;;1H2;/q;;;;;;;;;2*+1;;-1/p-1
InChIKeyFLJTYFRQUNZYPG-UHFFFAOYSA-M
MW2595.11 g/mol
LogP13.35
Rot. Bonds30

About CID 158640814

CID 158640814 (PubChem CID 158640814) has the molecular formula C141H197BN29Na2O15 and a molecular weight of 2595.11 g/mol.

Molecular Properties

Compound NameCID 158640814
PubChem CID158640814
Molecular FormulaC141H197BN29Na2O15
Molecular Weight2595.11 g/mol
Exact Mass2593.54
IUPAC Name—
SMILESC=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cncn3C)cn12)N1CCC(N(C)C)CC1.CC(=O)O.CCOC(=O)c1cc2cc(-c3cncn3C)cn2c(C(C)=O)c1C.CN(C)C1CCNCC1.Cc1c(C(=O)O)cc2cc(-c3cncn3C)cn2c1C(C)N1CCC(N(C)C)CC1.Cc1c(C(=O)OC(C)C)cc2cc(-c3cncn3C)cn2c1C(C)N1CCC(N(C)C)CC1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2cc3cc(-c4cncn4C)cn3c(C(C)N3CCC(N(C)C)CC3)c2C)c(=O)[nH]1.[B].[H-].[Na+].[Na+].[OH-]
InChIInChI=1S/C31H41N7O2.C26H37N5O2.C26H35N5O2.C23H31N5O2.C18H19N3O3.C8H12N2O.C7H16N2.C2H4O2.B.2Na.H2O.H/c1-19-12-20(2)34-31(40)27(19)15-33-30(39)26-14-25-13-23(28-16-32-18-36(28)7)17-38(25)29(21(26)3)22(4)37-10-8-24(9-11-37)35(5)6;2*1-17(2)33-26(32)23-13-22-12-20(24-14-27-16-29(24)7)15-31(22)25(18(23)3)19(4)30-10-8-21(9-11-30)28(5)6;1-15-20(23(29)30)11-19-10-17(21-12-24-14-26(21)5)13-28(19)22(15)16(2)27-8-6-18(7-9-27)25(3)4;1-5-24-18(23)15-7-14-6-13(16-8-19-10-20(16)4)9-21(14)17(11(15)2)12(3)22;1-5-3-6(2)10-8(11)7(5)4-9;1-9(2)7-3-5-8-6-4-7;1-2(3)4;;;;;/h12-14,16-18,22,24H,8-11,15H2,1-7H3,(H,33,39)(H,34,40);12-17,19,21H,8-11H2,1-7H3;12-17,21H,4,8-11H2,1-3,5-7H3;10-14,16,18H,6-9H2,1-5H3,(H,29,30);6-10H,5H2,1-4H3;3H,4,9H2,1-2H3,(H,10,11);7-8H,3-6H2,1-2H3;1H3,(H,3,4);;;;1H2;/q;;;;;;;;;2*+1;;-1/p-1
InChIKeyFLJTYFRQUNZYPG-UHFFFAOYSA-M
XLogP13.35
TPSA473.75 Ų
H-Bond Donors7
H-Bond Acceptors39
Rotatable Bonds30
Heavy Atoms188
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002595.11
LogP ≤ 513.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1039

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 158640814?
The IUPAC name of CID 158640814 (CID 158640814) is not available.
What is the SMILES notation for CID 158640814?
The canonical SMILES for CID 158640814 is C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cncn3C)cn12)N1CCC(N(C)C)CC1.CC(=O)O.CCOC(=O)c1cc2cc(-c3cncn3C)cn2c(C(C)=O)c1C.CN(C)C1CCNCC1.Cc1c(C(=O)O)cc2cc(-c3cncn3C)cn2c1C(C)N1CCC(N(C)C)CC1.Cc1c(C(=O)OC(C)C)cc2cc(-c3cncn3C)cn2c1C(C)N1CCC(N(C)C)CC1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2cc3cc(-c4cncn4C)cn3c(C(C)N3CCC(N(C)C)CC3)c2C)c(=O)[nH]1.[B].[H-].[Na+].[Na+].[OH-].
What is the InChIKey of CID 158640814?
The InChIKey is FLJTYFRQUNZYPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H41N7O2.C26H37N5O2.C26H35N5O2.C23H31N5O2.C18H19N3O3.C8H12N2O.C7H16N2.C2H4O2.B.2Na.H2O.H/c1-19-12-20(2)34-31(40)27(19)15-33-30(39)26-14-25-13-23(28-16-32-18-36(28)7)17-38(25)29(21(26)3)22(4)37-10-8-24(9-11-37)35(5)6;2*1-17(2)33-26(32)23-13-22-12-20(24-14-27-16-29(24)7)15-31(22)25(18(23)3)19(4)30-10-8-21(9-11-30)28(5)6;1-15-20(23(29)30)11-19-10-17(21-12-24-14-26(21)5)13-28(19)22(15)16(2)27-8-6-18(7-9-27)25(3)4;1-5-24-18(23)15-7-14-6-13(16-8-19-10-20(16)4)9-21(14)17(11(15)2)12(3)22;1-5-3-6(2)10-8(11)7(5)4-9;1-9(2)7-3-5-8-6-4-7;1-2(3)4;;;;;/h12-14,16-18,22,24H,8-11,15H2,1-7H3,(H,33,39)(H,34,40);12-17,19,21H,8-11H2,1-7H3;12-17,21H,4,8-11H2,1-3,5-7H3;10-14,16,18H,6-9H2,1-5H3,(H,29,30);6-10H,5H2,1-4H3;3H,4,9H2,1-2H3,(H,10,11);7-8H,3-6H2,1-2H3;1H3,(H,3,4);;;;1H2;/q;;;;;;;;;2*+1;;-1/p-1.
What are the key properties of CID 158640814?
CID 158640814 has a molecular weight of 2595.11 g/mol, XLogP of 13.35, 30 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158640814 is sourced from PubChem (CID 158640814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).