CID 157217301

C105H107B3Br3Cl3F7IN16O18P — CID 157217301

IUPAC—
SMILESC.CC1(C)OB(c2cc(F)c(OC3CCOCC3)c(C#N)c2)OC1(C)C.CC1(C)OB(c2cc3nccc(Cl)c3o2)OC1(C)C.CN(C)C(=O)c1cnc(-c2cc3nccc(-c4cc(F)c(OC5CCOCC5)c(C#N)c4)c3o2)c(F)c1.CN(C)C(=O)c1cnc(-c2cc3nccc(Cl)c3o2)c(F)c1.CN(C)C(=O)c1cnc(Br)c(F)c1.CN(C)C(=O)c1cnc(Br)c(F)c1.CNC.Clc1ccnc2cc(I)oc12.O=C(O)c1cnc(Br)c(F)c1.[2H][B]P
InChIInChI=1S/C27H22F2N4O4.C18H23BFNO4.C15H11ClFN3O2.C13H15BClNO3.2C8H8BrFN2O.C7H3ClINO.C6H3BrFNO2.C2H7N.CH4.BH3P/c1-33(2)27(34)17-11-20(28)24(32-14-17)23-12-22-26(37-23)19(3-6-31-22)15-9-16(13-30)25(21(29)10-15)36-18-4-7-35-8-5-18;1-17(2)18(3,4)25-19(24-17)13-9-12(11-21)16(15(20)10-13)23-14-5-7-22-8-6-14;1-20(2)15(21)8-5-10(17)13(19-7-8)12-6-11-14(22-12)9(16)3-4-18-11;1-12(2)13(3,4)19-14(18-12)10-7-9-11(17-10)8(15)5-6-16-9;2*1-12(2)8(13)5-3-6(10)7(9)11-4-5;8-4-1-2-10-5-3-6(9)11-7(4)5;7-5-4(8)1-3(2-9-5)6(10)11;1-3-2;;1-2/h3,6,9-12,14,18H,4-5,7-8H2,1-2H3;9-10,14H,5-8H2,1-4H3;3-7H,1-2H3;5-7H,1-4H3;2*3-4H,1-2H3;1-3H;1-2H,(H,10,11);3H,1-2H3;1H4;1H,2H2/i;;;;;;;;;;1D
InChIKeyZCHDQTCVMXIENO-VZXDIZMMSA-N
MW2551.48 g/mol
LogP21.97
Rot. Bonds14

About CID 157217301

CID 157217301 (PubChem CID 157217301) has the molecular formula C105H107B3Br3Cl3F7IN16O18P and a molecular weight of 2551.48 g/mol.

Molecular Properties

Compound NameCID 157217301
PubChem CID157217301
Molecular FormulaC105H107B3Br3Cl3F7IN16O18P
Molecular Weight2551.48 g/mol
Exact Mass2546.36
IUPAC Name—
SMILESC.CC1(C)OB(c2cc(F)c(OC3CCOCC3)c(C#N)c2)OC1(C)C.CC1(C)OB(c2cc3nccc(Cl)c3o2)OC1(C)C.CN(C)C(=O)c1cnc(-c2cc3nccc(-c4cc(F)c(OC5CCOCC5)c(C#N)c4)c3o2)c(F)c1.CN(C)C(=O)c1cnc(-c2cc3nccc(Cl)c3o2)c(F)c1.CN(C)C(=O)c1cnc(Br)c(F)c1.CN(C)C(=O)c1cnc(Br)c(F)c1.CNC.Clc1ccnc2cc(I)oc12.O=C(O)c1cnc(Br)c(F)c1.[2H][B]P
InChIInChI=1S/C27H22F2N4O4.C18H23BFNO4.C15H11ClFN3O2.C13H15BClNO3.2C8H8BrFN2O.C7H3ClINO.C6H3BrFNO2.C2H7N.CH4.BH3P/c1-33(2)27(34)17-11-20(28)24(32-14-17)23-12-22-26(37-23)19(3-6-31-22)15-9-16(13-30)25(21(29)10-15)36-18-4-7-35-8-5-18;1-17(2)18(3,4)25-19(24-17)13-9-12(11-21)16(15(20)10-13)23-14-5-7-22-8-6-14;1-20(2)15(21)8-5-10(17)13(19-7-8)12-6-11-14(22-12)9(16)3-4-18-11;1-12(2)13(3,4)19-14(18-12)10-7-9-11(17-10)8(15)5-6-16-9;2*1-12(2)8(13)5-3-6(10)7(9)11-4-5;8-4-1-2-10-5-3-6(9)11-7(4)5;7-5-4(8)1-3(2-9-5)6(10)11;1-3-2;;1-2/h3,6,9-12,14,18H,4-5,7-8H2,1-2H3;9-10,14H,5-8H2,1-4H3;3-7H,1-2H3;5-7H,1-4H3;2*3-4H,1-2H3;1-3H;1-2H,(H,10,11);3H,1-2H3;1H4;1H,2H2/i;;;;;;;;;;1D
InChIKeyZCHDQTCVMXIENO-VZXDIZMMSA-N
XLogP21.97
TPSA420.56 Ų
H-Bond Donors2
H-Bond Acceptors29
Rotatable Bonds14
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002551.48
LogP ≤ 521.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157217301?
The IUPAC name of CID 157217301 (CID 157217301) is not available.
What is the SMILES notation for CID 157217301?
The canonical SMILES for CID 157217301 is C.CC1(C)OB(c2cc(F)c(OC3CCOCC3)c(C#N)c2)OC1(C)C.CC1(C)OB(c2cc3nccc(Cl)c3o2)OC1(C)C.CN(C)C(=O)c1cnc(-c2cc3nccc(-c4cc(F)c(OC5CCOCC5)c(C#N)c4)c3o2)c(F)c1.CN(C)C(=O)c1cnc(-c2cc3nccc(Cl)c3o2)c(F)c1.CN(C)C(=O)c1cnc(Br)c(F)c1.CN(C)C(=O)c1cnc(Br)c(F)c1.CNC.Clc1ccnc2cc(I)oc12.O=C(O)c1cnc(Br)c(F)c1.[2H][B]P.
What is the InChIKey of CID 157217301?
The InChIKey is ZCHDQTCVMXIENO-VZXDIZMMSA-N. The full InChI is InChI=1S/C27H22F2N4O4.C18H23BFNO4.C15H11ClFN3O2.C13H15BClNO3.2C8H8BrFN2O.C7H3ClINO.C6H3BrFNO2.C2H7N.CH4.BH3P/c1-33(2)27(34)17-11-20(28)24(32-14-17)23-12-22-26(37-23)19(3-6-31-22)15-9-16(13-30)25(21(29)10-15)36-18-4-7-35-8-5-18;1-17(2)18(3,4)25-19(24-17)13-9-12(11-21)16(15(20)10-13)23-14-5-7-22-8-6-14;1-20(2)15(21)8-5-10(17)13(19-7-8)12-6-11-14(22-12)9(16)3-4-18-11;1-12(2)13(3,4)19-14(18-12)10-7-9-11(17-10)8(15)5-6-16-9;2*1-12(2)8(13)5-3-6(10)7(9)11-4-5;8-4-1-2-10-5-3-6(9)11-7(4)5;7-5-4(8)1-3(2-9-5)6(10)11;1-3-2;;1-2/h3,6,9-12,14,18H,4-5,7-8H2,1-2H3;9-10,14H,5-8H2,1-4H3;3-7H,1-2H3;5-7H,1-4H3;2*3-4H,1-2H3;1-3H;1-2H,(H,10,11);3H,1-2H3;1H4;1H,2H2/i;;;;;;;;;;1D.
What are the key properties of CID 157217301?
CID 157217301 has a molecular weight of 2551.48 g/mol, XLogP of 21.97, 14 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157217301 is sourced from PubChem (CID 157217301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).