CID 157174036

C88H87B3Br2F12N17O4S — CID 157174036

IUPAC—
SMILESCC.CC.CC1(C)OB(c2ccc3nccn3c2)OC1(C)C.Fc1ccc(-c2ncn(CC(F)F)c2-c2ccc3ncc(Br)n3c2)cc1.Fc1ccc(-c2ncn(CC(F)F)c2-c2ccc3ncc(C4CC4)n3c2)cc1.Fc1ccc(-c2ncn(CC(F)F)c2-c2ccc3nccn3c2)cc1.Fc1ccc(-c2ncn(CC(F)F)c2Br)cc1.OB(O)C1CC1.[B]=NS
InChIInChI=1S/C21H17F3N4.C18H12BrF3N4.C18H13F3N4.C13H17BN2O2.C11H8BrF3N2.C3H7BO2.2C2H6.BHNS/c22-16-6-3-14(4-7-16)20-21(27(12-26-20)11-18(23)24)15-5-8-19-25-9-17(13-1-2-13)28(19)10-15;19-14-7-23-16-6-3-12(8-26(14)16)18-17(11-1-4-13(20)5-2-11)24-10-25(18)9-15(21)22;19-14-4-1-12(2-5-14)17-18(25(11-23-17)10-15(20)21)13-3-6-16-22-7-8-24(16)9-13;1-12(2)13(3,4)18-14(17-12)10-5-6-11-15-7-8-16(11)9-10;12-11-10(7-1-3-8(13)4-2-7)16-6-17(11)5-9(14)15;5-4(6)3-1-2-3;2*1-2;1-2-3/h3-10,12-13,18H,1-2,11H2;1-8,10,15H,9H2;1-9,11,15H,10H2;5-9H,1-4H3;1-4,6,9H,5H2;3,5-6H,1-2H2;2*1-2H3;3H
InChIKeyCPNRMCKGGXLQKG-UHFFFAOYSA-N
MW1899.07 g/mol
LogP21.66
Rot. Bonds18

About CID 157174036

CID 157174036 (PubChem CID 157174036) has the molecular formula C88H87B3Br2F12N17O4S and a molecular weight of 1899.07 g/mol.

Molecular Properties

Compound NameCID 157174036
PubChem CID157174036
Molecular FormulaC88H87B3Br2F12N17O4S
Molecular Weight1899.07 g/mol
Exact Mass1896.53
IUPAC Name—
SMILESCC.CC.CC1(C)OB(c2ccc3nccn3c2)OC1(C)C.Fc1ccc(-c2ncn(CC(F)F)c2-c2ccc3ncc(Br)n3c2)cc1.Fc1ccc(-c2ncn(CC(F)F)c2-c2ccc3ncc(C4CC4)n3c2)cc1.Fc1ccc(-c2ncn(CC(F)F)c2-c2ccc3nccn3c2)cc1.Fc1ccc(-c2ncn(CC(F)F)c2Br)cc1.OB(O)C1CC1.[B]=NS
InChIInChI=1S/C21H17F3N4.C18H12BrF3N4.C18H13F3N4.C13H17BN2O2.C11H8BrF3N2.C3H7BO2.2C2H6.BHNS/c22-16-6-3-14(4-7-16)20-21(27(12-26-20)11-18(23)24)15-5-8-19-25-9-17(13-1-2-13)28(19)10-15;19-14-7-23-16-6-3-12(8-26(14)16)18-17(11-1-4-13(20)5-2-11)24-10-25(18)9-15(21)22;19-14-4-1-12(2-5-14)17-18(25(11-23-17)10-15(20)21)13-3-6-16-22-7-8-24(16)9-13;1-12(2)13(3,4)18-14(17-12)10-5-6-11-15-7-8-16(11)9-10;12-11-10(7-1-3-8(13)4-2-7)16-6-17(11)5-9(14)15;5-4(6)3-1-2-3;2*1-2;1-2-3/h3-10,12-13,18H,1-2,11H2;1-8,10,15H,9H2;1-9,11,15H,10H2;5-9H,1-4H3;1-4,6,9H,5H2;3,5-6H,1-2H2;2*1-2H3;3H
InChIKeyCPNRMCKGGXLQKG-UHFFFAOYSA-N
XLogP21.66
TPSA211.76 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001899.07
LogP ≤ 521.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157174036?
The IUPAC name of CID 157174036 (CID 157174036) is not available.
What is the SMILES notation for CID 157174036?
The canonical SMILES for CID 157174036 is CC.CC.CC1(C)OB(c2ccc3nccn3c2)OC1(C)C.Fc1ccc(-c2ncn(CC(F)F)c2-c2ccc3ncc(Br)n3c2)cc1.Fc1ccc(-c2ncn(CC(F)F)c2-c2ccc3ncc(C4CC4)n3c2)cc1.Fc1ccc(-c2ncn(CC(F)F)c2-c2ccc3nccn3c2)cc1.Fc1ccc(-c2ncn(CC(F)F)c2Br)cc1.OB(O)C1CC1.[B]=NS.
What is the InChIKey of CID 157174036?
The InChIKey is CPNRMCKGGXLQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4.C18H12BrF3N4.C18H13F3N4.C13H17BN2O2.C11H8BrF3N2.C3H7BO2.2C2H6.BHNS/c22-16-6-3-14(4-7-16)20-21(27(12-26-20)11-18(23)24)15-5-8-19-25-9-17(13-1-2-13)28(19)10-15;19-14-7-23-16-6-3-12(8-26(14)16)18-17(11-1-4-13(20)5-2-11)24-10-25(18)9-15(21)22;19-14-4-1-12(2-5-14)17-18(25(11-23-17)10-15(20)21)13-3-6-16-22-7-8-24(16)9-13;1-12(2)13(3,4)18-14(17-12)10-5-6-11-15-7-8-16(11)9-10;12-11-10(7-1-3-8(13)4-2-7)16-6-17(11)5-9(14)15;5-4(6)3-1-2-3;2*1-2;1-2-3/h3-10,12-13,18H,1-2,11H2;1-8,10,15H,9H2;1-9,11,15H,10H2;5-9H,1-4H3;1-4,6,9H,5H2;3,5-6H,1-2H2;2*1-2H3;3H.
What are the key properties of CID 157174036?
CID 157174036 has a molecular weight of 1899.07 g/mol, XLogP of 21.66, 18 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157174036 is sourced from PubChem (CID 157174036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).