CID 159074719

C90H93B4BrF8N9O15S5 — CID 159074719

IUPAC—
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)s2)OC1(C)C.NCc1cccs1.O=C(NCc1ccc(Br)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(NCc1cccs1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(O)c1cccn(Cc2ccc(F)c(F)c2)c1=O.[B]=NS
InChIInChI=1S/C24H25BF2N2O4S.C18H13BrF2N2O2S.C18H14F2N2O2S.C13H9F2NO3.C12H24B2O4.C5H7NS.BHNS/c1-23(2)24(3,4)33-25(32-23)20-10-8-16(34-20)13-28-21(30)17-6-5-11-29(22(17)31)14-15-7-9-18(26)19(27)12-15;19-16-6-4-12(26-16)9-22-17(24)13-2-1-7-23(18(13)25)10-11-3-5-14(20)15(21)8-11;19-15-6-5-12(9-16(15)20)11-22-7-1-4-14(18(22)24)17(23)21-10-13-3-2-8-25-13;14-10-4-3-8(6-11(10)15)7-16-5-1-2-9(12(16)17)13(18)19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;6-4-5-2-1-3-7-5;1-2-3/h5-12H,13-14H2,1-4H3,(H,28,30);1-8H,9-10H2,(H,22,24);1-9H,10-11H2,(H,21,23);1-6H,7H2,(H,18,19);1-8H3;1-3H,4,6H2;3H
InChIKeyFKHOMFYVGAGSQR-UHFFFAOYSA-N
MW1976.25 g/mol
LogP16.07
Rot. Bonds21

About CID 159074719

CID 159074719 (PubChem CID 159074719) has the molecular formula C90H93B4BrF8N9O15S5 and a molecular weight of 1976.25 g/mol.

Molecular Properties

Compound NameCID 159074719
PubChem CID159074719
Molecular FormulaC90H93B4BrF8N9O15S5
Molecular Weight1976.25 g/mol
Exact Mass1974.48
IUPAC Name—
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)s2)OC1(C)C.NCc1cccs1.O=C(NCc1ccc(Br)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(NCc1cccs1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(O)c1cccn(Cc2ccc(F)c(F)c2)c1=O.[B]=NS
InChIInChI=1S/C24H25BF2N2O4S.C18H13BrF2N2O2S.C18H14F2N2O2S.C13H9F2NO3.C12H24B2O4.C5H7NS.BHNS/c1-23(2)24(3,4)33-25(32-23)20-10-8-16(34-20)13-28-21(30)17-6-5-11-29(22(17)31)14-15-7-9-18(26)19(27)12-15;19-16-6-4-12(26-16)9-22-17(24)13-2-1-7-23(18(13)25)10-11-3-5-14(20)15(21)8-11;19-15-6-5-12(9-16(15)20)11-22-7-1-4-14(18(22)24)17(23)21-10-13-3-2-8-25-13;14-10-4-3-8(6-11(10)15)7-16-5-1-2-9(12(16)17)13(18)19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;6-4-5-2-1-3-7-5;1-2-3/h5-12H,13-14H2,1-4H3,(H,28,30);1-8H,9-10H2,(H,22,24);1-9H,10-11H2,(H,21,23);1-6H,7H2,(H,18,19);1-8H3;1-3H,4,6H2;3H
InChIKeyFKHOMFYVGAGSQR-UHFFFAOYSA-N
XLogP16.07
TPSA306.36 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds21
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001976.25
LogP ≤ 516.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

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 159074719?
The IUPAC name of CID 159074719 (CID 159074719) is not available.
What is the SMILES notation for CID 159074719?
The canonical SMILES for CID 159074719 is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)s2)OC1(C)C.NCc1cccs1.O=C(NCc1ccc(Br)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(NCc1cccs1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(O)c1cccn(Cc2ccc(F)c(F)c2)c1=O.[B]=NS.
What is the InChIKey of CID 159074719?
The InChIKey is FKHOMFYVGAGSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BF2N2O4S.C18H13BrF2N2O2S.C18H14F2N2O2S.C13H9F2NO3.C12H24B2O4.C5H7NS.BHNS/c1-23(2)24(3,4)33-25(32-23)20-10-8-16(34-20)13-28-21(30)17-6-5-11-29(22(17)31)14-15-7-9-18(26)19(27)12-15;19-16-6-4-12(26-16)9-22-17(24)13-2-1-7-23(18(13)25)10-11-3-5-14(20)15(21)8-11;19-15-6-5-12(9-16(15)20)11-22-7-1-4-14(18(22)24)17(23)21-10-13-3-2-8-25-13;14-10-4-3-8(6-11(10)15)7-16-5-1-2-9(12(16)17)13(18)19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;6-4-5-2-1-3-7-5;1-2-3/h5-12H,13-14H2,1-4H3,(H,28,30);1-8H,9-10H2,(H,22,24);1-9H,10-11H2,(H,21,23);1-6H,7H2,(H,18,19);1-8H3;1-3H,4,6H2;3H.
What are the key properties of CID 159074719?
CID 159074719 has a molecular weight of 1976.25 g/mol, XLogP of 16.07, 21 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159074719 is sourced from PubChem (CID 159074719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).