CID 159765257

C103H137BBr3Cl5Cs2F5N14O24P+ — CID 159765257

IUPAC—
SMILESCC(C)(C)Nc1cc([N+](=O)[O-])ccc1Br.CO.COC(=O)Cl.COC(=O)N(c1cc([N+](=O)[O-])ccc1Br)C(C)(C)C.COC(=O)N1c2cc(N)ccc2CC1(C)C.COC(=O)N1c2cc([N+](=O)[O-])ccc2CC1(C)C.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.C[B]F.C[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1.FF.Nc1cc([N+](=O)[O-])ccc1Br.O=CO[O-].[Cs+].[Cs+].[H-].[H]/N=C(\OC(C)(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C21H16ClF2N3O3.C19H36P.C12H15BrN2O4.C12H14N2O4.C12H16N2O2.C10H13BrN2O2.C6H5BrN2O2.C6H10Cl3NO.C2H3ClO2.CH3BF.CH2O3.CH4O.2Cs.F2.H/c1-29-12-7-6-11(16(8-12)30-2)9-27-10-15-18(21(27)28)19(22)26-20(25-15)17-13(23)4-3-5-14(17)24;1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-12(2,3)14(11(16)19-4)10-7-8(15(17)18)5-6-9(10)13;1-12(2)7-8-4-5-9(14(16)17)6-10(8)13(12)11(15)18-3;1-12(2)7-8-4-5-9(13)6-10(8)14(12)11(15)16-3;1-10(2,3)12-9-6-7(13(14)15)4-5-8(9)11;7-5-2-1-4(9(10)11)3-6(5)8;1-5(2,3)11-4(10)6(7,8)9;1-5-2(3)4;1-2-3;2-1-4-3;1-2;;;1-2;/h3-8H,9-10H2,1-2H3;17-19H,2-16H2,1H3;5-7H,1-4H3;4-6H,7H2,1-3H3;4-6H,7,13H2,1-3H3;4-6,12H,1-3H3;1-3H,8H2;10H,1-3H3;1H3;1H3;1,3H;2H,1H3;;;;/q;+1;;;;;;;;;;;2*+1;;-1/p-1/b;;;;;;;10-4-;;;;;;;;
InChIKeyDYFXXUIJOMOURZ-LVJYXFNLSA-M
MW2774.87 g/mol
LogP22.56
Rot. Bonds15

About CID 159765257

CID 159765257 (PubChem CID 159765257) has the molecular formula C103H137BBr3Cl5Cs2F5N14O24P+ and a molecular weight of 2774.87 g/mol.

Molecular Properties

Compound NameCID 159765257
PubChem CID159765257
Molecular FormulaC103H137BBr3Cl5Cs2F5N14O24P+
Molecular Weight2774.87 g/mol
Exact Mass2768.38
IUPAC Name—
SMILESCC(C)(C)Nc1cc([N+](=O)[O-])ccc1Br.CO.COC(=O)Cl.COC(=O)N(c1cc([N+](=O)[O-])ccc1Br)C(C)(C)C.COC(=O)N1c2cc(N)ccc2CC1(C)C.COC(=O)N1c2cc([N+](=O)[O-])ccc2CC1(C)C.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.C[B]F.C[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1.FF.Nc1cc([N+](=O)[O-])ccc1Br.O=CO[O-].[Cs+].[Cs+].[H-].[H]/N=C(\OC(C)(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C21H16ClF2N3O3.C19H36P.C12H15BrN2O4.C12H14N2O4.C12H16N2O2.C10H13BrN2O2.C6H5BrN2O2.C6H10Cl3NO.C2H3ClO2.CH3BF.CH2O3.CH4O.2Cs.F2.H/c1-29-12-7-6-11(16(8-12)30-2)9-27-10-15-18(21(27)28)19(22)26-20(25-15)17-13(23)4-3-5-14(17)24;1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-12(2,3)14(11(16)19-4)10-7-8(15(17)18)5-6-9(10)13;1-12(2)7-8-4-5-9(14(16)17)6-10(8)13(12)11(15)18-3;1-12(2)7-8-4-5-9(13)6-10(8)14(12)11(15)16-3;1-10(2,3)12-9-6-7(13(14)15)4-5-8(9)11;7-5-2-1-4(9(10)11)3-6(5)8;1-5(2,3)11-4(10)6(7,8)9;1-5-2(3)4;1-2-3;2-1-4-3;1-2;;;1-2;/h3-8H,9-10H2,1-2H3;17-19H,2-16H2,1H3;5-7H,1-4H3;4-6H,7H2,1-3H3;4-6H,7,13H2,1-3H3;4-6,12H,1-3H3;1-3H,8H2;10H,1-3H3;1H3;1H3;1,3H;2H,1H3;;;;/q;+1;;;;;;;;;;;2*+1;;-1/p-1/b;;;;;;;10-4-;;;;;;;;
InChIKeyDYFXXUIJOMOURZ-LVJYXFNLSA-M
XLogP22.56
TPSA518.77 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds15
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002774.87
LogP ≤ 522.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159765257?
The IUPAC name of CID 159765257 (CID 159765257) is not available.
What is the SMILES notation for CID 159765257?
The canonical SMILES for CID 159765257 is CC(C)(C)Nc1cc([N+](=O)[O-])ccc1Br.CO.COC(=O)Cl.COC(=O)N(c1cc([N+](=O)[O-])ccc1Br)C(C)(C)C.COC(=O)N1c2cc(N)ccc2CC1(C)C.COC(=O)N1c2cc([N+](=O)[O-])ccc2CC1(C)C.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.C[B]F.C[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1.FF.Nc1cc([N+](=O)[O-])ccc1Br.O=CO[O-].[Cs+].[Cs+].[H-].[H]/N=C(\OC(C)(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of CID 159765257?
The InChIKey is DYFXXUIJOMOURZ-LVJYXFNLSA-M. The full InChI is InChI=1S/C21H16ClF2N3O3.C19H36P.C12H15BrN2O4.C12H14N2O4.C12H16N2O2.C10H13BrN2O2.C6H5BrN2O2.C6H10Cl3NO.C2H3ClO2.CH3BF.CH2O3.CH4O.2Cs.F2.H/c1-29-12-7-6-11(16(8-12)30-2)9-27-10-15-18(21(27)28)19(22)26-20(25-15)17-13(23)4-3-5-14(17)24;1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-12(2,3)14(11(16)19-4)10-7-8(15(17)18)5-6-9(10)13;1-12(2)7-8-4-5-9(14(16)17)6-10(8)13(12)11(15)18-3;1-12(2)7-8-4-5-9(13)6-10(8)14(12)11(15)16-3;1-10(2,3)12-9-6-7(13(14)15)4-5-8(9)11;7-5-2-1-4(9(10)11)3-6(5)8;1-5(2,3)11-4(10)6(7,8)9;1-5-2(3)4;1-2-3;2-1-4-3;1-2;;;1-2;/h3-8H,9-10H2,1-2H3;17-19H,2-16H2,1H3;5-7H,1-4H3;4-6H,7H2,1-3H3;4-6H,7,13H2,1-3H3;4-6,12H,1-3H3;1-3H,8H2;10H,1-3H3;1H3;1H3;1,3H;2H,1H3;;;;/q;+1;;;;;;;;;;;2*+1;;-1/p-1/b;;;;;;;10-4-;;;;;;;;.
What are the key properties of CID 159765257?
CID 159765257 has a molecular weight of 2774.87 g/mol, XLogP of 22.56, 15 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159765257 is sourced from PubChem (CID 159765257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).