CID 162035949

C86H108B3Br2IN10O21 — CID 162035949

IUPAC—
SMILESCC(C)(O)C(C)(C)O.CC1(C)OB(c2ccc(C(=O)N3CCOCC3)c(CO)c2)OC1(C)C.O=C(O)c1ccc(Br)cc1CO.O=C(c1ccc(-c2ccc3ncc(I)n3n2)cc1CO)N1CCOCC1.O=C(c1ccc(-c2ccc3nccn3n2)cc1CO)N1CCOCC1.O=C(c1ccc(Br)cc1CO)N1CCOCC1.[B]B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H26BNO5.C18H17IN4O3.C18H18N4O3.C12H14BrNO3.C8H7BrO3.C6H12B2O2.C6H14O2/c1-17(2)18(3,4)25-19(24-17)14-5-6-15(13(11-14)12-21)16(22)20-7-9-23-10-8-20;19-16-10-20-17-4-3-15(21-23(16)17)12-1-2-14(13(9-12)11-24)18(25)22-5-7-26-8-6-22;23-12-14-11-13(16-3-4-17-19-5-6-22(17)20-16)1-2-15(14)18(24)21-7-9-25-10-8-21;13-10-1-2-11(9(7-10)8-15)12(16)14-3-5-17-6-4-14;9-6-1-2-7(8(11)12)5(3-6)4-10;1-5(2)6(3,4)10-8(7)9-5;1-5(2,7)6(3,4)8/h5-6,11,21H,7-10,12H2,1-4H3;1-4,9-10,24H,5-8,11H2;1-6,11,23H,7-10,12H2;1-2,7,15H,3-6,8H2;1-3,10H,4H2,(H,11,12);1-4H3;7-8H,1-4H3
InChIKeyDJERJARFDAUQCR-UHFFFAOYSA-N
MW1937.01 g/mol
LogP8.60
Rot. Bonds14

About CID 162035949

CID 162035949 (PubChem CID 162035949) has the molecular formula C86H108B3Br2IN10O21 and a molecular weight of 1937.01 g/mol.

Molecular Properties

Compound NameCID 162035949
PubChem CID162035949
Molecular FormulaC86H108B3Br2IN10O21
Molecular Weight1937.01 g/mol
Exact Mass1934.54
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O.CC1(C)OB(c2ccc(C(=O)N3CCOCC3)c(CO)c2)OC1(C)C.O=C(O)c1ccc(Br)cc1CO.O=C(c1ccc(-c2ccc3ncc(I)n3n2)cc1CO)N1CCOCC1.O=C(c1ccc(-c2ccc3nccn3n2)cc1CO)N1CCOCC1.O=C(c1ccc(Br)cc1CO)N1CCOCC1.[B]B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H26BNO5.C18H17IN4O3.C18H18N4O3.C12H14BrNO3.C8H7BrO3.C6H12B2O2.C6H14O2/c1-17(2)18(3,4)25-19(24-17)14-5-6-15(13(11-14)12-21)16(22)20-7-9-23-10-8-20;19-16-10-20-17-4-3-15(21-23(16)17)12-1-2-14(13(9-12)11-24)18(25)22-5-7-26-8-6-22;23-12-14-11-13(16-3-4-17-19-5-6-22(17)20-16)1-2-15(14)18(24)21-7-9-25-10-8-21;13-10-1-2-11(9(7-10)8-15)12(16)14-3-5-17-6-4-14;9-6-1-2-7(8(11)12)5(3-6)4-10;1-5(2)6(3,4)10-8(7)9-5;1-5(2,7)6(3,4)8/h5-6,11,21H,7-10,12H2,1-4H3;1-4,9-10,24H,5-8,11H2;1-6,11,23H,7-10,12H2;1-2,7,15H,3-6,8H2;1-3,10H,4H2,(H,11,12);1-4H3;7-8H,1-4H3
InChIKeyDJERJARFDAUQCR-UHFFFAOYSA-N
XLogP8.60
TPSA394.37 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds14
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001937.01
LogP ≤ 58.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162035949?
The IUPAC name of CID 162035949 (CID 162035949) is not available.
What is the SMILES notation for CID 162035949?
The canonical SMILES for CID 162035949 is CC(C)(O)C(C)(C)O.CC1(C)OB(c2ccc(C(=O)N3CCOCC3)c(CO)c2)OC1(C)C.O=C(O)c1ccc(Br)cc1CO.O=C(c1ccc(-c2ccc3ncc(I)n3n2)cc1CO)N1CCOCC1.O=C(c1ccc(-c2ccc3nccn3n2)cc1CO)N1CCOCC1.O=C(c1ccc(Br)cc1CO)N1CCOCC1.[B]B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of CID 162035949?
The InChIKey is DJERJARFDAUQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BNO5.C18H17IN4O3.C18H18N4O3.C12H14BrNO3.C8H7BrO3.C6H12B2O2.C6H14O2/c1-17(2)18(3,4)25-19(24-17)14-5-6-15(13(11-14)12-21)16(22)20-7-9-23-10-8-20;19-16-10-20-17-4-3-15(21-23(16)17)12-1-2-14(13(9-12)11-24)18(25)22-5-7-26-8-6-22;23-12-14-11-13(16-3-4-17-19-5-6-22(17)20-16)1-2-15(14)18(24)21-7-9-25-10-8-21;13-10-1-2-11(9(7-10)8-15)12(16)14-3-5-17-6-4-14;9-6-1-2-7(8(11)12)5(3-6)4-10;1-5(2)6(3,4)10-8(7)9-5;1-5(2,7)6(3,4)8/h5-6,11,21H,7-10,12H2,1-4H3;1-4,9-10,24H,5-8,11H2;1-6,11,23H,7-10,12H2;1-2,7,15H,3-6,8H2;1-3,10H,4H2,(H,11,12);1-4H3;7-8H,1-4H3.
What are the key properties of CID 162035949?
CID 162035949 has a molecular weight of 1937.01 g/mol, XLogP of 8.60, 14 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162035949 is sourced from PubChem (CID 162035949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).