CID 157229410

C108H113B3Br2Cl2F12IN9O17P — CID 157229410

IUPAC—
SMILESCC1(C)OB(c2ccc(OC3CCOCC3)c(C#N)c2)OC1(C)C.CCC.CN(C)C(=O)c1ccc(-c2cc3nccc(Cl)c3o2)c(C(F)(F)F)c1.CN(C)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C(F)(F)F)c1.CN(C)C(=O)c1ccc(Br)c(C(F)(F)F)c1.CN(C)C(=O)c1cccc(C(F)(F)F)c1.Cc1cc(C(=O)O)ccc1Br.Clc1ccnc2cc(I)oc12.N#Cc1cc(-c2ccnc3ccoc23)ccc1OC1CCOCC1.[2H][B]P
InChIInChI=1S/C19H16N2O3.C18H24BNO4.C17H12ClF3N2O2.C16H21BF3NO3.C10H9BrF3NO.C10H10F3NO.C8H7BrO2.C7H3ClINO.C3H8.BH3P/c20-12-14-11-13(16-3-7-21-17-6-10-23-19(16)17)1-2-18(14)24-15-4-8-22-9-5-15;1-17(2)18(3,4)24-19(23-17)14-5-6-16(13(11-14)12-20)22-15-7-9-21-10-8-15;1-23(2)16(24)9-3-4-10(11(7-9)17(19,20)21)14-8-13-15(25-14)12(18)5-6-22-13;1-14(2)15(3,4)24-17(23-14)12-8-7-10(13(22)21(5)6)9-11(12)16(18,19)20;1-15(2)9(16)6-3-4-8(11)7(5-6)10(12,13)14;1-14(2)9(15)7-4-3-5-8(6-7)10(11,12)13;1-5-4-6(8(10)11)2-3-7(5)9;8-4-1-2-10-5-3-6(9)11-7(4)5;1-3-2;1-2/h1-3,6-7,10-11,15H,4-5,8-9H2;5-6,11,15H,7-10H2,1-4H3;3-8H,1-2H3;7-9H,1-6H3;3-5H,1-2H3;3-6H,1-2H3;2-4H,1H3,(H,10,11);1-3H;3H2,1-2H3;1H,2H2/i;;;;;;;;;1D
InChIKeyYRDHNCAMAHENRV-FZKYESRFSA-N
MW2459.15 g/mol
LogP26.13
Rot. Bonds13

About CID 157229410

CID 157229410 (PubChem CID 157229410) has the molecular formula C108H113B3Br2Cl2F12IN9O17P and a molecular weight of 2459.15 g/mol.

Molecular Properties

Compound NameCID 157229410
PubChem CID157229410
Molecular FormulaC108H113B3Br2Cl2F12IN9O17P
Molecular Weight2459.15 g/mol
Exact Mass2455.49
IUPAC Name—
SMILESCC1(C)OB(c2ccc(OC3CCOCC3)c(C#N)c2)OC1(C)C.CCC.CN(C)C(=O)c1ccc(-c2cc3nccc(Cl)c3o2)c(C(F)(F)F)c1.CN(C)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C(F)(F)F)c1.CN(C)C(=O)c1ccc(Br)c(C(F)(F)F)c1.CN(C)C(=O)c1cccc(C(F)(F)F)c1.Cc1cc(C(=O)O)ccc1Br.Clc1ccnc2cc(I)oc12.N#Cc1cc(-c2ccnc3ccoc23)ccc1OC1CCOCC1.[2H][B]P
InChIInChI=1S/C19H16N2O3.C18H24BNO4.C17H12ClF3N2O2.C16H21BF3NO3.C10H9BrF3NO.C10H10F3NO.C8H7BrO2.C7H3ClINO.C3H8.BH3P/c20-12-14-11-13(16-3-7-21-17-6-10-23-19(16)17)1-2-18(14)24-15-4-8-22-9-5-15;1-17(2)18(3,4)24-19(23-17)14-5-6-16(13(11-14)12-20)22-15-7-9-21-10-8-15;1-23(2)16(24)9-3-4-10(11(7-9)17(19,20)21)14-8-13-15(25-14)12(18)5-6-22-13;1-14(2)15(3,4)24-17(23-14)12-8-7-10(13(22)21(5)6)9-11(12)16(18,19)20;1-15(2)9(16)6-3-4-8(11)7(5-6)10(12,13)14;1-14(2)9(15)7-4-3-5-8(6-7)10(11,12)13;1-5-4-6(8(10)11)2-3-7(5)9;8-4-1-2-10-5-3-6(9)11-7(4)5;1-3-2;1-2/h1-3,6-7,10-11,15H,4-5,8-9H2;5-6,11,15H,7-10H2,1-4H3;3-8H,1-2H3;7-9H,1-6H3;3-5H,1-2H3;3-6H,1-2H3;2-4H,1H3,(H,10,11);1-3H;3H2,1-2H3;1H,2H2/i;;;;;;;;;1D
InChIKeyYRDHNCAMAHENRV-FZKYESRFSA-N
XLogP26.13
TPSA318.05 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002459.15
LogP ≤ 526.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'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 157229410?
The IUPAC name of CID 157229410 (CID 157229410) is not available.
What is the SMILES notation for CID 157229410?
The canonical SMILES for CID 157229410 is CC1(C)OB(c2ccc(OC3CCOCC3)c(C#N)c2)OC1(C)C.CCC.CN(C)C(=O)c1ccc(-c2cc3nccc(Cl)c3o2)c(C(F)(F)F)c1.CN(C)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C(F)(F)F)c1.CN(C)C(=O)c1ccc(Br)c(C(F)(F)F)c1.CN(C)C(=O)c1cccc(C(F)(F)F)c1.Cc1cc(C(=O)O)ccc1Br.Clc1ccnc2cc(I)oc12.N#Cc1cc(-c2ccnc3ccoc23)ccc1OC1CCOCC1.[2H][B]P.
What is the InChIKey of CID 157229410?
The InChIKey is YRDHNCAMAHENRV-FZKYESRFSA-N. The full InChI is InChI=1S/C19H16N2O3.C18H24BNO4.C17H12ClF3N2O2.C16H21BF3NO3.C10H9BrF3NO.C10H10F3NO.C8H7BrO2.C7H3ClINO.C3H8.BH3P/c20-12-14-11-13(16-3-7-21-17-6-10-23-19(16)17)1-2-18(14)24-15-4-8-22-9-5-15;1-17(2)18(3,4)24-19(23-17)14-5-6-16(13(11-14)12-20)22-15-7-9-21-10-8-15;1-23(2)16(24)9-3-4-10(11(7-9)17(19,20)21)14-8-13-15(25-14)12(18)5-6-22-13;1-14(2)15(3,4)24-17(23-14)12-8-7-10(13(22)21(5)6)9-11(12)16(18,19)20;1-15(2)9(16)6-3-4-8(11)7(5-6)10(12,13)14;1-14(2)9(15)7-4-3-5-8(6-7)10(11,12)13;1-5-4-6(8(10)11)2-3-7(5)9;8-4-1-2-10-5-3-6(9)11-7(4)5;1-3-2;1-2/h1-3,6-7,10-11,15H,4-5,8-9H2;5-6,11,15H,7-10H2,1-4H3;3-8H,1-2H3;7-9H,1-6H3;3-5H,1-2H3;3-6H,1-2H3;2-4H,1H3,(H,10,11);1-3H;3H2,1-2H3;1H,2H2/i;;;;;;;;;1D.
What are the key properties of CID 157229410?
CID 157229410 has a molecular weight of 2459.15 g/mol, XLogP of 26.13, 13 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157229410 is sourced from PubChem (CID 157229410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).