CID 158906881

C105H119B3Br2N8O15 — CID 158906881

IUPAC—
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN1C(=O)NC2(C1=O)c1cc(B3OC(C)(C)C(C)(C)O3)ccc1CC21CCc2ccccc2CC1.CN1C(=O)NC2(C1=O)c1cc(Br)ccc1CC21CCc2ccccc2CC1.CN1C(=O)NC2(C1=O)c1cc(O)ccc1CC21CCc2ccccc2CC1.O=C1NC(=O)C2(N1)c1cc(Br)ccc1CC21CCc2ccccc2CC1
InChIInChI=1S/C28H33BN2O4.C22H21BrN2O2.C22H22N2O3.C21H19BrN2O2.C12H24B2O4/c1-25(2)26(3,4)35-29(34-25)21-11-10-20-17-27(14-12-18-8-6-7-9-19(18)13-15-27)28(22(20)16-21)23(32)31(5)24(33)30-28;1-25-19(26)22(24-20(25)27)18-12-17(23)7-6-16(18)13-21(22)10-8-14-4-2-3-5-15(14)9-11-21;1-24-19(26)22(23-20(24)27)18-12-17(25)7-6-16(18)13-21(22)10-8-14-4-2-3-5-15(14)9-11-21;22-16-6-5-15-12-20(9-7-13-3-1-2-4-14(13)8-10-20)21(17(15)11-16)18(25)23-19(26)24-21;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h6-11,16H,12-15,17H2,1-5H3,(H,30,33);2-7,12H,8-11,13H2,1H3,(H,24,27);2-7,12,25H,8-11,13H2,1H3,(H,23,27);1-6,11H,7-10,12H2,(H2,23,24,25,26);1-8H3
InChIKeyJGDPNULIELWEJU-UHFFFAOYSA-N
MW1925.39 g/mol
LogP16.18
Rot. Bonds2

About CID 158906881

CID 158906881 (PubChem CID 158906881) has the molecular formula C105H119B3Br2N8O15 and a molecular weight of 1925.39 g/mol.

Molecular Properties

Compound NameCID 158906881
PubChem CID158906881
Molecular FormulaC105H119B3Br2N8O15
Molecular Weight1925.39 g/mol
Exact Mass1922.74
IUPAC Name—
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN1C(=O)NC2(C1=O)c1cc(B3OC(C)(C)C(C)(C)O3)ccc1CC21CCc2ccccc2CC1.CN1C(=O)NC2(C1=O)c1cc(Br)ccc1CC21CCc2ccccc2CC1.CN1C(=O)NC2(C1=O)c1cc(O)ccc1CC21CCc2ccccc2CC1.O=C1NC(=O)C2(N1)c1cc(Br)ccc1CC21CCc2ccccc2CC1
InChIInChI=1S/C28H33BN2O4.C22H21BrN2O2.C22H22N2O3.C21H19BrN2O2.C12H24B2O4/c1-25(2)26(3,4)35-29(34-25)21-11-10-20-17-27(14-12-18-8-6-7-9-19(18)13-15-27)28(22(20)16-21)23(32)31(5)24(33)30-28;1-25-19(26)22(24-20(25)27)18-12-17(23)7-6-16(18)13-21(22)10-8-14-4-2-3-5-15(14)9-11-21;1-24-19(26)22(23-20(24)27)18-12-17(25)7-6-16(18)13-21(22)10-8-14-4-2-3-5-15(14)9-11-21;22-16-6-5-15-12-20(9-7-13-3-1-2-4-14(13)8-10-20)21(17(15)11-16)18(25)23-19(26)24-21;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h6-11,16H,12-15,17H2,1-5H3,(H,30,33);2-7,12H,8-11,13H2,1H3,(H,24,27);2-7,12,25H,8-11,13H2,1H3,(H,23,27);1-6,11H,7-10,12H2,(H2,23,24,25,26);1-8H3
InChIKeyJGDPNULIELWEJU-UHFFFAOYSA-N
XLogP16.18
TPSA282.04 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds2
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001925.39
LogP ≤ 516.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158906881?
The IUPAC name of CID 158906881 (CID 158906881) is not available.
What is the SMILES notation for CID 158906881?
The canonical SMILES for CID 158906881 is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN1C(=O)NC2(C1=O)c1cc(B3OC(C)(C)C(C)(C)O3)ccc1CC21CCc2ccccc2CC1.CN1C(=O)NC2(C1=O)c1cc(Br)ccc1CC21CCc2ccccc2CC1.CN1C(=O)NC2(C1=O)c1cc(O)ccc1CC21CCc2ccccc2CC1.O=C1NC(=O)C2(N1)c1cc(Br)ccc1CC21CCc2ccccc2CC1.
What is the InChIKey of CID 158906881?
The InChIKey is JGDPNULIELWEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BN2O4.C22H21BrN2O2.C22H22N2O3.C21H19BrN2O2.C12H24B2O4/c1-25(2)26(3,4)35-29(34-25)21-11-10-20-17-27(14-12-18-8-6-7-9-19(18)13-15-27)28(22(20)16-21)23(32)31(5)24(33)30-28;1-25-19(26)22(24-20(25)27)18-12-17(23)7-6-16(18)13-21(22)10-8-14-4-2-3-5-15(14)9-11-21;1-24-19(26)22(23-20(24)27)18-12-17(25)7-6-16(18)13-21(22)10-8-14-4-2-3-5-15(14)9-11-21;22-16-6-5-15-12-20(9-7-13-3-1-2-4-14(13)8-10-20)21(17(15)11-16)18(25)23-19(26)24-21;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h6-11,16H,12-15,17H2,1-5H3,(H,30,33);2-7,12H,8-11,13H2,1H3,(H,24,27);2-7,12,25H,8-11,13H2,1H3,(H,23,27);1-6,11H,7-10,12H2,(H2,23,24,25,26);1-8H3.
What are the key properties of CID 158906881?
CID 158906881 has a molecular weight of 1925.39 g/mol, XLogP of 16.18, 2 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158906881 is sourced from PubChem (CID 158906881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).