CID 158015605

C99H83B4Br2F5N16O4- — CID 158015605

IUPAC—
SMILESCC1(C)OB(c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)OC1(C)C.CC1(C)OB(c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)OC1(C)C.Fc1cnc2c(c1)c(Br)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.Fc1cnc2n[nH]c(Br)c2c1.Nc1[nH]nc2ncc(F)cc12.[B][B-]
InChIInChI=1S/2C31H29BFN3O2.C25H17BrFN3.C6H3BrFN3.C6H5FN4.B2/c2*1-29(2)30(3,4)38-32(37-29)27-26-20-25(33)21-34-28(26)36(35-27)31(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24;26-23-22-16-21(27)17-28-24(22)30(29-23)25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;7-5-4-1-3(8)2-9-6(4)11-10-5;7-3-1-4-5(8)10-11-6(4)9-2-3;1-2/h2*5-21H,1-4H3;1-17H;1-2H,(H,9,10,11);1-2H,(H3,8,9,10,11);/q;;;;;-1
InChIKeyGUXOKOCPMSOWDZ-UHFFFAOYSA-N
MW1858.91 g/mol
LogP19.37
Rot. Bonds14

About CID 158015605

CID 158015605 (PubChem CID 158015605) has the molecular formula C99H83B4Br2F5N16O4- and a molecular weight of 1858.91 g/mol.

Molecular Properties

Compound NameCID 158015605
PubChem CID158015605
Molecular FormulaC99H83B4Br2F5N16O4-
Molecular Weight1858.91 g/mol
Exact Mass1856.54
IUPAC Name—
SMILESCC1(C)OB(c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)OC1(C)C.CC1(C)OB(c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)OC1(C)C.Fc1cnc2c(c1)c(Br)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.Fc1cnc2n[nH]c(Br)c2c1.Nc1[nH]nc2ncc(F)cc12.[B][B-]
InChIInChI=1S/2C31H29BFN3O2.C25H17BrFN3.C6H3BrFN3.C6H5FN4.B2/c2*1-29(2)30(3,4)38-32(37-29)27-26-20-25(33)21-34-28(26)36(35-27)31(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24;26-23-22-16-21(27)17-28-24(22)30(29-23)25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;7-5-4-1-3(8)2-9-6(4)11-10-5;7-3-1-4-5(8)10-11-6(4)9-2-3;1-2/h2*5-21H,1-4H3;1-17H;1-2H,(H,9,10,11);1-2H,(H3,8,9,10,11);/q;;;;;-1
InChIKeyGUXOKOCPMSOWDZ-UHFFFAOYSA-N
XLogP19.37
TPSA238.21 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001858.91
LogP ≤ 519.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158015605?
The IUPAC name of CID 158015605 (CID 158015605) is not available.
What is the SMILES notation for CID 158015605?
The canonical SMILES for CID 158015605 is CC1(C)OB(c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)OC1(C)C.CC1(C)OB(c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)OC1(C)C.Fc1cnc2c(c1)c(Br)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.Fc1cnc2n[nH]c(Br)c2c1.Nc1[nH]nc2ncc(F)cc12.[B][B-].
What is the InChIKey of CID 158015605?
The InChIKey is GUXOKOCPMSOWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H29BFN3O2.C25H17BrFN3.C6H3BrFN3.C6H5FN4.B2/c2*1-29(2)30(3,4)38-32(37-29)27-26-20-25(33)21-34-28(26)36(35-27)31(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24;26-23-22-16-21(27)17-28-24(22)30(29-23)25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;7-5-4-1-3(8)2-9-6(4)11-10-5;7-3-1-4-5(8)10-11-6(4)9-2-3;1-2/h2*5-21H,1-4H3;1-17H;1-2H,(H,9,10,11);1-2H,(H3,8,9,10,11);/q;;;;;-1.
What are the key properties of CID 158015605?
CID 158015605 has a molecular weight of 1858.91 g/mol, XLogP of 19.37, 14 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158015605 is sourced from PubChem (CID 158015605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).