CID 160907958

C86H105B55F3N6O13S — CID 160907958

IUPAC—
SMILESCCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Cc3cc(OS(=O)(=O)C(F)(F)F)cc(O)c32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Cc3cccc(O)c32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Cc3cccc(O)c32)cc1.[B][B]B([B])B(B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C31H37F3N2O7S.C30H38N2O4.C25H30N2O2.B55/c1-6-35(7-2)27(38)21-10-8-20(9-11-21)24-19-30(12-14-36(15-13-30)28(39)42-29(3,4)5)18-22-16-23(17-25(37)26(22)24)43-44(40,41)31(32,33)34;1-6-31(7-2)27(34)22-13-11-21(12-14-22)24-20-30(19-23-9-8-10-25(33)26(23)24)15-17-32(18-16-30)28(35)36-29(3,4)5;1-3-27(4-2)24(29)19-10-8-18(9-11-19)21-17-25(12-14-26-15-13-25)16-20-6-5-7-22(28)23(20)21;1-29-43(28)50(42(26)27)54(51(44(30(2)3)31(4)5)45(32(6)7)33(8)9)55(52(46(34(10)11)35(12)13)47(36(14)15)37(16)17)53(48(38(18)19)39(20)21)49(40(22)23)41(24)25/h8-11,16-17,19,37H,6-7,12-15,18H2,1-5H3;8-14,20,33H,6-7,15-19H2,1-5H3;5-11,17,26,28H,3-4,12-16H2,1-2H3;
InChIKeyODWHVWBZVVBXIH-UHFFFAOYSA-N
MW2114.54 g/mol
LogP-4.73
Rot. Bonds40

About CID 160907958

CID 160907958 (PubChem CID 160907958) has the molecular formula C86H105B55F3N6O13S and a molecular weight of 2114.54 g/mol.

Molecular Properties

Compound NameCID 160907958
PubChem CID160907958
Molecular FormulaC86H105B55F3N6O13S
Molecular Weight2114.54 g/mol
Exact Mass2124.25
IUPAC Name—
SMILESCCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Cc3cc(OS(=O)(=O)C(F)(F)F)cc(O)c32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Cc3cccc(O)c32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Cc3cccc(O)c32)cc1.[B][B]B([B])B(B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C31H37F3N2O7S.C30H38N2O4.C25H30N2O2.B55/c1-6-35(7-2)27(38)21-10-8-20(9-11-21)24-19-30(12-14-36(15-13-30)28(39)42-29(3,4)5)18-22-16-23(17-25(37)26(22)24)43-44(40,41)31(32,33)34;1-6-31(7-2)27(34)22-13-11-21(12-14-22)24-20-30(19-23-9-8-10-25(33)26(23)24)15-17-32(18-16-30)28(35)36-29(3,4)5;1-3-27(4-2)24(29)19-10-8-18(9-11-19)21-17-25(12-14-26-15-13-25)16-20-6-5-7-22(28)23(20)21;1-29-43(28)50(42(26)27)54(51(44(30(2)3)31(4)5)45(32(6)7)33(8)9)55(52(46(34(10)11)35(12)13)47(36(14)15)37(16)17)53(48(38(18)19)39(20)21)49(40(22)23)41(24)25/h8-11,16-17,19,37H,6-7,12-15,18H2,1-5H3;8-14,20,33H,6-7,15-19H2,1-5H3;5-11,17,26,28H,3-4,12-16H2,1-2H3;
InChIKeyODWHVWBZVVBXIH-UHFFFAOYSA-N
XLogP-4.73
TPSA236.10 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds40
Heavy Atoms164
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002114.54
LogP ≤ 5-4.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160907958?
The IUPAC name of CID 160907958 (CID 160907958) is not available.
What is the SMILES notation for CID 160907958?
The canonical SMILES for CID 160907958 is CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Cc3cc(OS(=O)(=O)C(F)(F)F)cc(O)c32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Cc3cccc(O)c32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Cc3cccc(O)c32)cc1.[B][B]B([B])B(B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 160907958?
The InChIKey is ODWHVWBZVVBXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N2O7S.C30H38N2O4.C25H30N2O2.B55/c1-6-35(7-2)27(38)21-10-8-20(9-11-21)24-19-30(12-14-36(15-13-30)28(39)42-29(3,4)5)18-22-16-23(17-25(37)26(22)24)43-44(40,41)31(32,33)34;1-6-31(7-2)27(34)22-13-11-21(12-14-22)24-20-30(19-23-9-8-10-25(33)26(23)24)15-17-32(18-16-30)28(35)36-29(3,4)5;1-3-27(4-2)24(29)19-10-8-18(9-11-19)21-17-25(12-14-26-15-13-25)16-20-6-5-7-22(28)23(20)21;1-29-43(28)50(42(26)27)54(51(44(30(2)3)31(4)5)45(32(6)7)33(8)9)55(52(46(34(10)11)35(12)13)47(36(14)15)37(16)17)53(48(38(18)19)39(20)21)49(40(22)23)41(24)25/h8-11,16-17,19,37H,6-7,12-15,18H2,1-5H3;8-14,20,33H,6-7,15-19H2,1-5H3;5-11,17,26,28H,3-4,12-16H2,1-2H3;.
What are the key properties of CID 160907958?
CID 160907958 has a molecular weight of 2114.54 g/mol, XLogP of -4.73, 40 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160907958 is sourced from PubChem (CID 160907958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).