CID 157350788

C86H94B5BrCl4N4O6- — CID 157350788

IUPAC—
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)nc(Cl)n3)cc21.CC1(C)c2ccccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CC1(C)c2ccccc2-c2ccc(Br)cc21.Clc1cc(Cl)nc(Cl)n1.[BH4-].[B]
InChIInChI=1S/C34H27ClN2.C21H25BO2.C15H13Br.C12H24B2O4.C4HCl3N2.BH4.B/c1-33(2)26-11-7-5-9-22(26)24-15-13-20(17-28(24)33)30-19-31(37-32(35)36-30)21-14-16-25-23-10-6-8-12-27(23)34(3,4)29(25)18-21;1-19(2)17-10-8-7-9-15(17)16-12-11-14(13-18(16)19)22-23-20(3,4)21(5,6)24-22;1-15(2)13-6-4-3-5-11(13)12-8-7-10(16)9-14(12)15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;5-2-1-3(6)9-4(7)8-2;;/h5-19H,1-4H3;7-13H,1-6H3;3-9H,1-2H3;1-8H3;1H;1H4;/q;;;;;-1;
InChIKeyXYVOMXFZNTXSBG-UHFFFAOYSA-N
MW1555.50 g/mol
LogP20.98
Rot. Bonds4

About CID 157350788

CID 157350788 (PubChem CID 157350788) has the molecular formula C86H94B5BrCl4N4O6- and a molecular weight of 1555.50 g/mol.

Molecular Properties

Compound NameCID 157350788
PubChem CID157350788
Molecular FormulaC86H94B5BrCl4N4O6-
Molecular Weight1555.50 g/mol
Exact Mass1552.56
IUPAC Name—
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)nc(Cl)n3)cc21.CC1(C)c2ccccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CC1(C)c2ccccc2-c2ccc(Br)cc21.Clc1cc(Cl)nc(Cl)n1.[BH4-].[B]
InChIInChI=1S/C34H27ClN2.C21H25BO2.C15H13Br.C12H24B2O4.C4HCl3N2.BH4.B/c1-33(2)26-11-7-5-9-22(26)24-15-13-20(17-28(24)33)30-19-31(37-32(35)36-30)21-14-16-25-23-10-6-8-12-27(23)34(3,4)29(25)18-21;1-19(2)17-10-8-7-9-15(17)16-12-11-14(13-18(16)19)22-23-20(3,4)21(5,6)24-22;1-15(2)13-6-4-3-5-11(13)12-8-7-10(16)9-14(12)15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;5-2-1-3(6)9-4(7)8-2;;/h5-19H,1-4H3;7-13H,1-6H3;3-9H,1-2H3;1-8H3;1H;1H4;/q;;;;;-1;
InChIKeyXYVOMXFZNTXSBG-UHFFFAOYSA-N
XLogP20.98
TPSA106.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001555.50
LogP ≤ 520.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 157350788?
The IUPAC name of CID 157350788 (CID 157350788) is not available.
What is the SMILES notation for CID 157350788?
The canonical SMILES for CID 157350788 is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)nc(Cl)n3)cc21.CC1(C)c2ccccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CC1(C)c2ccccc2-c2ccc(Br)cc21.Clc1cc(Cl)nc(Cl)n1.[BH4-].[B].
What is the InChIKey of CID 157350788?
The InChIKey is XYVOMXFZNTXSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClN2.C21H25BO2.C15H13Br.C12H24B2O4.C4HCl3N2.BH4.B/c1-33(2)26-11-7-5-9-22(26)24-15-13-20(17-28(24)33)30-19-31(37-32(35)36-30)21-14-16-25-23-10-6-8-12-27(23)34(3,4)29(25)18-21;1-19(2)17-10-8-7-9-15(17)16-12-11-14(13-18(16)19)22-23-20(3,4)21(5,6)24-22;1-15(2)13-6-4-3-5-11(13)12-8-7-10(16)9-14(12)15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;5-2-1-3(6)9-4(7)8-2;;/h5-19H,1-4H3;7-13H,1-6H3;3-9H,1-2H3;1-8H3;1H;1H4;/q;;;;;-1;.
What are the key properties of CID 157350788?
CID 157350788 has a molecular weight of 1555.50 g/mol, XLogP of 20.98, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157350788 is sourced from PubChem (CID 157350788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).