CID 158208108

C70H78B8F4I2O17-2 — CID 158208108

IUPAC—
SMILESCC(F)(F)C(=O)O.CC(F)(F)C(=O)OC12CC3CC(O)(CC(OCC(=O)OC4C5CC6C(=O)OC4C6C5)(C3)C1)C2.O=C(COC12CC3CC(O)(CC(O)(C3)C1)C2)OC1C2CC3C(=O)OC1C3C2.[B]B([B])B([B])B([B])[B].c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1
InChIInChI=1S/C23H28F2O8.C20H26O7.2C12H10I.C3H4F2O2.B8/c1-20(24,25)19(28)33-23-6-11-4-21(29,9-23)8-22(5-11,10-23)30-7-15(26)31-16-12-2-13-14(3-12)18(27)32-17(13)16;21-14(26-15-11-1-12-13(2-11)17(22)27-16(12)15)6-25-20-5-10-3-18(23,8-20)7-19(24,4-10)9-20;2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3(4,5)2(6)7;1-6(2)8(5)7(3)4/h11-14,16-17,29H,2-10H2,1H3;10-13,15-16,23-24H,1-9H2;2*1-10H;1H3,(H,6,7);/q;;2*-1;;
InChIKeyBWXSZOOMPRVMDX-UHFFFAOYSA-N
MW1607.67 g/mol
LogP-0.09
Rot. Bonds17

About CID 158208108

CID 158208108 (PubChem CID 158208108) has the molecular formula C70H78B8F4I2O17-2 and a molecular weight of 1607.67 g/mol.

Molecular Properties

Compound NameCID 158208108
PubChem CID158208108
Molecular FormulaC70H78B8F4I2O17-2
Molecular Weight1607.67 g/mol
Exact Mass1608.40
IUPAC Name—
SMILESCC(F)(F)C(=O)O.CC(F)(F)C(=O)OC12CC3CC(O)(CC(OCC(=O)OC4C5CC6C(=O)OC4C6C5)(C3)C1)C2.O=C(COC12CC3CC(O)(CC(O)(C3)C1)C2)OC1C2CC3C(=O)OC1C3C2.[B]B([B])B([B])B([B])[B].c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1
InChIInChI=1S/C23H28F2O8.C20H26O7.2C12H10I.C3H4F2O2.B8/c1-20(24,25)19(28)33-23-6-11-4-21(29,9-23)8-22(5-11,10-23)30-7-15(26)31-16-12-2-13-14(3-12)18(27)32-17(13)16;21-14(26-15-11-1-12-13(2-11)17(22)27-16(12)15)6-25-20-5-10-3-18(23,8-20)7-19(24,4-10)9-20;2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3(4,5)2(6)7;1-6(2)8(5)7(3)4/h11-14,16-17,29H,2-10H2,1H3;10-13,15-16,23-24H,1-9H2;2*1-10H;1H3,(H,6,7);/q;;2*-1;;
InChIKeyBWXSZOOMPRVMDX-UHFFFAOYSA-N
XLogP-0.09
TPSA247.95 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001607.67
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 158208108?
The IUPAC name of CID 158208108 (CID 158208108) is not available.
What is the SMILES notation for CID 158208108?
The canonical SMILES for CID 158208108 is CC(F)(F)C(=O)O.CC(F)(F)C(=O)OC12CC3CC(O)(CC(OCC(=O)OC4C5CC6C(=O)OC4C6C5)(C3)C1)C2.O=C(COC12CC3CC(O)(CC(O)(C3)C1)C2)OC1C2CC3C(=O)OC1C3C2.[B]B([B])B([B])B([B])[B].c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.
What is the InChIKey of CID 158208108?
The InChIKey is BWXSZOOMPRVMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2O8.C20H26O7.2C12H10I.C3H4F2O2.B8/c1-20(24,25)19(28)33-23-6-11-4-21(29,9-23)8-22(5-11,10-23)30-7-15(26)31-16-12-2-13-14(3-12)18(27)32-17(13)16;21-14(26-15-11-1-12-13(2-11)17(22)27-16(12)15)6-25-20-5-10-3-18(23,8-20)7-19(24,4-10)9-20;2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3(4,5)2(6)7;1-6(2)8(5)7(3)4/h11-14,16-17,29H,2-10H2,1H3;10-13,15-16,23-24H,1-9H2;2*1-10H;1H3,(H,6,7);/q;;2*-1;;.
What are the key properties of CID 158208108?
CID 158208108 has a molecular weight of 1607.67 g/mol, XLogP of -0.09, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158208108 is sourced from PubChem (CID 158208108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).