CID 159294522

C104H141BBr3Cl5Cs2F5N14O24P+ — CID 159294522

IUPAC—
SMILESC.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
InChIInChI=1S/C21H16ClF2N3O3.C19H36P.C12H15BrN2O4.C12H14N2O4.C12H16N2O2.C10H13BrN2O2.C6H5BrN2O2.C6H10Cl3NO.C2H3ClO2.CH3BF.CH2O3.CH4O.CH4.2Cs.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;1H4;;;;/q;+1;;;;;;;;;;;;2*+1;;-1/p-1/b;;;;;;;10-4-;;;;;;;;;
InChIKeyRYJXRAOBCSJJHX-OASLGHIFSA-M
MW2790.91 g/mol
LogP23.20
Rot. Bonds15

About CID 159294522

CID 159294522 (PubChem CID 159294522) has the molecular formula C104H141BBr3Cl5Cs2F5N14O24P+ and a molecular weight of 2790.91 g/mol.

Molecular Properties

Compound NameCID 159294522
PubChem CID159294522
Molecular FormulaC104H141BBr3Cl5Cs2F5N14O24P+
Molecular Weight2790.91 g/mol
Exact Mass2784.41
IUPAC Name—
SMILESC.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
InChIInChI=1S/C21H16ClF2N3O3.C19H36P.C12H15BrN2O4.C12H14N2O4.C12H16N2O2.C10H13BrN2O2.C6H5BrN2O2.C6H10Cl3NO.C2H3ClO2.CH3BF.CH2O3.CH4O.CH4.2Cs.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;1H4;;;;/q;+1;;;;;;;;;;;;2*+1;;-1/p-1/b;;;;;;;10-4-;;;;;;;;;
InChIKeyRYJXRAOBCSJJHX-OASLGHIFSA-M
XLogP23.20
TPSA518.77 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds15
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002790.91
LogP ≤ 523.20
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 159294522?
The IUPAC name of CID 159294522 (CID 159294522) is not available.
What is the SMILES notation for CID 159294522?
The canonical SMILES for CID 159294522 is C.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 159294522?
The InChIKey is RYJXRAOBCSJJHX-OASLGHIFSA-M. The full InChI is InChI=1S/C21H16ClF2N3O3.C19H36P.C12H15BrN2O4.C12H14N2O4.C12H16N2O2.C10H13BrN2O2.C6H5BrN2O2.C6H10Cl3NO.C2H3ClO2.CH3BF.CH2O3.CH4O.CH4.2Cs.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;1H4;;;;/q;+1;;;;;;;;;;;;2*+1;;-1/p-1/b;;;;;;;10-4-;;;;;;;;;.
What are the key properties of CID 159294522?
CID 159294522 has a molecular weight of 2790.91 g/mol, XLogP of 23.20, 15 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159294522 is sourced from PubChem (CID 159294522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).