CID 160781957

C54H85B97BrN8O8S2-7 — CID 160781957

IUPAC—
SMILESCC(=O)Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCCCC3)CCC4)cc2s1.CC(=O)Nc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1.O=C(OC1CCCCC1)N1CCCc2ncc(Br)cc21.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[BH3-])B(B([BH3-])[BH3-])B([BH3-])[BH3-])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])B([BH3-])[BH3-].[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/C24H26N4O3S.C15H19BN2O3S.C15H19BrN2O2.B48H21.B48/c1-15(29)26-23-27-20-10-9-16(13-22(20)32-23)17-12-21-19(25-14-17)8-5-11-28(21)24(30)31-18-6-3-2-4-7-18;1-9(19)17-13-18-11-7-6-10(8-12(11)22-13)16-20-14(2,3)15(4,5)21-16;16-11-9-14-13(17-10-11)7-4-8-18(14)15(19)20-12-5-2-1-3-6-12;2*1-26(2)38(25)44(37(23)24)47(43(35(19)20)36(21)22)48(45(39(27(3)4)28(5)6)40(29(7)8)30(9)10)46(41(31(11)12)32(13)14)42(33(15)16)34(17)18/h9-10,12-14,18H,2-8,11H2,1H3,(H,26,27,29);6-8H,1-5H3,(H,17,18,19);9-10,12H,1-8H2;1-7H3;/q;;;-7;
InChIKeyORALGLLNJMGIRW-UHFFFAOYSA-N
MW2167.12 g/mol
LogP-30.02
Rot. Bonds50

About CID 160781957

CID 160781957 (PubChem CID 160781957) has the molecular formula C54H85B97BrN8O8S2-7 and a molecular weight of 2167.12 g/mol.

Molecular Properties

Compound NameCID 160781957
PubChem CID160781957
Molecular FormulaC54H85B97BrN8O8S2-7
Molecular Weight2167.12 g/mol
Exact Mass2184.42
IUPAC Name—
SMILESCC(=O)Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCCCC3)CCC4)cc2s1.CC(=O)Nc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1.O=C(OC1CCCCC1)N1CCCc2ncc(Br)cc21.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[BH3-])B(B([BH3-])[BH3-])B([BH3-])[BH3-])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])B([BH3-])[BH3-].[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/C24H26N4O3S.C15H19BN2O3S.C15H19BrN2O2.B48H21.B48/c1-15(29)26-23-27-20-10-9-16(13-22(20)32-23)17-12-21-19(25-14-17)8-5-11-28(21)24(30)31-18-6-3-2-4-7-18;1-9(19)17-13-18-11-7-6-10(8-12(11)22-13)16-20-14(2,3)15(4,5)21-16;16-11-9-14-13(17-10-11)7-4-8-18(14)15(19)20-12-5-2-1-3-6-12;2*1-26(2)38(25)44(37(23)24)47(43(35(19)20)36(21)22)48(45(39(27(3)4)28(5)6)40(29(7)8)30(9)10)46(41(31(11)12)32(13)14)42(33(15)16)34(17)18/h9-10,12-14,18H,2-8,11H2,1H3,(H,26,27,29);6-8H,1-5H3,(H,17,18,19);9-10,12H,1-8H2;1-7H3;/q;;;-7;
InChIKeyORALGLLNJMGIRW-UHFFFAOYSA-N
XLogP-30.02
TPSA187.30 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds50
Heavy Atoms170
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002167.12
LogP ≤ 5-30.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160781957?
The IUPAC name of CID 160781957 (CID 160781957) is not available.
What is the SMILES notation for CID 160781957?
The canonical SMILES for CID 160781957 is CC(=O)Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCCCC3)CCC4)cc2s1.CC(=O)Nc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1.O=C(OC1CCCCC1)N1CCCc2ncc(Br)cc21.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[BH3-])B(B([BH3-])[BH3-])B([BH3-])[BH3-])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])B([BH3-])[BH3-].[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 160781957?
The InChIKey is ORALGLLNJMGIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S.C15H19BN2O3S.C15H19BrN2O2.B48H21.B48/c1-15(29)26-23-27-20-10-9-16(13-22(20)32-23)17-12-21-19(25-14-17)8-5-11-28(21)24(30)31-18-6-3-2-4-7-18;1-9(19)17-13-18-11-7-6-10(8-12(11)22-13)16-20-14(2,3)15(4,5)21-16;16-11-9-14-13(17-10-11)7-4-8-18(14)15(19)20-12-5-2-1-3-6-12;2*1-26(2)38(25)44(37(23)24)47(43(35(19)20)36(21)22)48(45(39(27(3)4)28(5)6)40(29(7)8)30(9)10)46(41(31(11)12)32(13)14)42(33(15)16)34(17)18/h9-10,12-14,18H,2-8,11H2,1H3,(H,26,27,29);6-8H,1-5H3,(H,17,18,19);9-10,12H,1-8H2;1-7H3;/q;;;-7;.
What are the key properties of CID 160781957?
CID 160781957 has a molecular weight of 2167.12 g/mol, XLogP of -30.02, 50 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160781957 is sourced from PubChem (CID 160781957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).