CID 159854827

C86H65B2F9IN4O6S — CID 159854827

IUPAC—
SMILESC1CCOC1.CC1(C)OB(c2ccc(-c3ccc(C#N)cc3)c3ccccc23)OC1(C)C.I.N#Cc1ccc(-c2ccc(-c3ccc4cc(-c5cccc6cccnc56)ccc4c3)c3ccccc23)cc1.O=S(=O)(Oc1ccc2cc(-c3cccc4cccnc34)ccc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[B]
InChIInChI=1S/C36H22N2.C23H22BNO2.C23H12F9NO3S.C4H8O.B.HI/c37-23-24-10-12-25(13-11-24)31-18-19-32(35-8-2-1-7-34(31)35)29-16-14-28-22-30(17-15-27(28)21-29)33-9-3-5-26-6-4-20-38-36(26)33;1-22(2)23(3,4)27-24(26-22)21-14-13-18(19-7-5-6-8-20(19)21)17-11-9-16(15-25)10-12-17;24-20(25,22(28,29)30)21(26,27)23(31,32)37(34,35)36-17-9-8-14-11-16(7-6-15(14)12-17)18-5-1-3-13-4-2-10-33-19(13)18;1-2-4-5-3-1;;/h1-22H;5-14H,1-4H3;1-12H;1-4H2;;1H
InChIKeyGVOGPKPDEVTIDY-UHFFFAOYSA-N
MW1602.06 g/mol
LogP22.31
Rot. Bonds11

About CID 159854827

CID 159854827 (PubChem CID 159854827) has the molecular formula C86H65B2F9IN4O6S and a molecular weight of 1602.06 g/mol.

Molecular Properties

Compound NameCID 159854827
PubChem CID159854827
Molecular FormulaC86H65B2F9IN4O6S
Molecular Weight1602.06 g/mol
Exact Mass1601.37
IUPAC Name—
SMILESC1CCOC1.CC1(C)OB(c2ccc(-c3ccc(C#N)cc3)c3ccccc23)OC1(C)C.I.N#Cc1ccc(-c2ccc(-c3ccc4cc(-c5cccc6cccnc56)ccc4c3)c3ccccc23)cc1.O=S(=O)(Oc1ccc2cc(-c3cccc4cccnc34)ccc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[B]
InChIInChI=1S/C36H22N2.C23H22BNO2.C23H12F9NO3S.C4H8O.B.HI/c37-23-24-10-12-25(13-11-24)31-18-19-32(35-8-2-1-7-34(31)35)29-16-14-28-22-30(17-15-27(28)21-29)33-9-3-5-26-6-4-20-38-36(26)33;1-22(2)23(3,4)27-24(26-22)21-14-13-18(19-7-5-6-8-20(19)21)17-11-9-16(15-25)10-12-17;24-20(25,22(28,29)30)21(26,27)23(31,32)37(34,35)36-17-9-8-14-11-16(7-6-15(14)12-17)18-5-1-3-13-4-2-10-33-19(13)18;1-2-4-5-3-1;;/h1-22H;5-14H,1-4H3;1-12H;1-4H2;;1H
InChIKeyGVOGPKPDEVTIDY-UHFFFAOYSA-N
XLogP22.31
TPSA144.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001602.06
LogP ≤ 522.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159854827?
The IUPAC name of CID 159854827 (CID 159854827) is not available.
What is the SMILES notation for CID 159854827?
The canonical SMILES for CID 159854827 is C1CCOC1.CC1(C)OB(c2ccc(-c3ccc(C#N)cc3)c3ccccc23)OC1(C)C.I.N#Cc1ccc(-c2ccc(-c3ccc4cc(-c5cccc6cccnc56)ccc4c3)c3ccccc23)cc1.O=S(=O)(Oc1ccc2cc(-c3cccc4cccnc34)ccc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[B].
What is the InChIKey of CID 159854827?
The InChIKey is GVOGPKPDEVTIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2.C23H22BNO2.C23H12F9NO3S.C4H8O.B.HI/c37-23-24-10-12-25(13-11-24)31-18-19-32(35-8-2-1-7-34(31)35)29-16-14-28-22-30(17-15-27(28)21-29)33-9-3-5-26-6-4-20-38-36(26)33;1-22(2)23(3,4)27-24(26-22)21-14-13-18(19-7-5-6-8-20(19)21)17-11-9-16(15-25)10-12-17;24-20(25,22(28,29)30)21(26,27)23(31,32)37(34,35)36-17-9-8-14-11-16(7-6-15(14)12-17)18-5-1-3-13-4-2-10-33-19(13)18;1-2-4-5-3-1;;/h1-22H;5-14H,1-4H3;1-12H;1-4H2;;1H.
What are the key properties of CID 159854827?
CID 159854827 has a molecular weight of 1602.06 g/mol, XLogP of 22.31, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159854827 is sourced from PubChem (CID 159854827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).