CID 160971422

C139H177BBr3Cl5Cs2F7N18O29P+ — CID 160971422

IUPAC—
SMILESC.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(Cc3nc(-c4c(F)cccc4F)nc4c3C(=O)N(Cc3ccc(OC)cc3OC)C4)ccc2CC1(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/C34H32F2N4O5.C21H16ClF2N3O3.C19H36P.C12H15BrN2O4.C12H14N2O4.C12H16N2O2.C10H13BrN2O2.C6H5BrN2O2.C6H10Cl3NO.C2H3ClO2.CH3BF.CH2O3.CH4O.2CH4.2Cs.F2.H/c1-34(2)16-20-10-9-19(14-27(20)40(34)33(42)45-5)13-25-30-26(38-31(37-25)29-23(35)7-6-8-24(29)36)18-39(32(30)41)17-21-11-12-22(43-3)15-28(21)44-4;1-29-12-7-6-11(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;/h6-12,14-15H,13,16-18H2,1-5H3;3-8H,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;2*1H4;;;;/q;;+1;;;;;;;;;;;;;2*+1;;-1/p-1/b;;;;;;;;10-4-;;;;;;;;;;
InChIKeyJANLDBGFGDAIQO-LBVMNHEXSA-M
MW3421.60 g/mol
LogP29.93
Rot. Bonds22

About CID 160971422

CID 160971422 (PubChem CID 160971422) has the molecular formula C139H177BBr3Cl5Cs2F7N18O29P+ and a molecular weight of 3421.60 g/mol.

Molecular Properties

Compound NameCID 160971422
PubChem CID160971422
Molecular FormulaC139H177BBr3Cl5Cs2F7N18O29P+
Molecular Weight3421.60 g/mol
Exact Mass3414.67
IUPAC Name—
SMILESC.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(Cc3nc(-c4c(F)cccc4F)nc4c3C(=O)N(Cc3ccc(OC)cc3OC)C4)ccc2CC1(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/C34H32F2N4O5.C21H16ClF2N3O3.C19H36P.C12H15BrN2O4.C12H14N2O4.C12H16N2O2.C10H13BrN2O2.C6H5BrN2O2.C6H10Cl3NO.C2H3ClO2.CH3BF.CH2O3.CH4O.2CH4.2Cs.F2.H/c1-34(2)16-20-10-9-19(14-27(20)40(34)33(42)45-5)13-25-30-26(38-31(37-25)29-23(35)7-6-8-24(29)36)18-39(32(30)41)17-21-11-12-22(43-3)15-28(21)44-4;1-29-12-7-6-11(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;/h6-12,14-15H,13,16-18H2,1-5H3;3-8H,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;2*1H4;;;;/q;;+1;;;;;;;;;;;;;2*+1;;-1/p-1/b;;;;;;;;10-4-;;;;;;;;;;
InChIKeyJANLDBGFGDAIQO-LBVMNHEXSA-M
XLogP29.93
TPSA612.86 Ų
H-Bond Donors5
H-Bond Acceptors37
Rotatable Bonds22
Heavy Atoms205
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003421.60
LogP ≤ 529.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1037

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 160971422?
The IUPAC name of CID 160971422 (CID 160971422) is not available.
What is the SMILES notation for CID 160971422?
The canonical SMILES for CID 160971422 is C.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(Cc3nc(-c4c(F)cccc4F)nc4c3C(=O)N(Cc3ccc(OC)cc3OC)C4)ccc2CC1(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 160971422?
The InChIKey is JANLDBGFGDAIQO-LBVMNHEXSA-M. The full InChI is InChI=1S/C34H32F2N4O5.C21H16ClF2N3O3.C19H36P.C12H15BrN2O4.C12H14N2O4.C12H16N2O2.C10H13BrN2O2.C6H5BrN2O2.C6H10Cl3NO.C2H3ClO2.CH3BF.CH2O3.CH4O.2CH4.2Cs.F2.H/c1-34(2)16-20-10-9-19(14-27(20)40(34)33(42)45-5)13-25-30-26(38-31(37-25)29-23(35)7-6-8-24(29)36)18-39(32(30)41)17-21-11-12-22(43-3)15-28(21)44-4;1-29-12-7-6-11(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;/h6-12,14-15H,13,16-18H2,1-5H3;3-8H,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;2*1H4;;;;/q;;+1;;;;;;;;;;;;;2*+1;;-1/p-1/b;;;;;;;;10-4-;;;;;;;;;;.
What are the key properties of CID 160971422?
CID 160971422 has a molecular weight of 3421.60 g/mol, XLogP of 29.93, 22 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160971422 is sourced from PubChem (CID 160971422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).