CID 159432702

C105H117BBrClF4N17O16S7 — CID 159432702

IUPAC—
SMILESCC1(NS(=O)(=O)c2ccc(/C=C/c3ccc(F)cc3)c([N+](=O)[O-])c2)CC1.CC1(NS(=O)(=O)c2ccc(CCc3ccccc3)c(N)c2)CC1.CC1(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1.CC1(NS(=O)(=O)c2ccc3c(c2)CN=C3Cc2ccc(F)cc2)CC1.CN[C@@H]1CCCC[C@H]1NC.Cc1nnc(-n2nc(Cc3ccc(F)cc3)c3ccc(S(=O)(=O)NC4(C)CC4)cc32)s1.Cc1nnc(Br)s1.O[B]O/C=C/c1ccc(F)cc1
InChIInChI=1S/C21H20FN5O2S2.C19H19FN2O2S.C18H17FN2O4S.C18H22N2O2S.C10H11ClN2O4S.C8H7BFO2.C8H18N2.C3H3BrN2S/c1-13-23-24-20(30-13)27-19-12-16(31(28,29)26-21(2)9-10-21)7-8-17(19)18(25-27)11-14-3-5-15(22)6-4-14;1-19(8-9-19)22-25(23,24)16-6-7-17-14(11-16)12-21-18(17)10-13-2-4-15(20)5-3-13;1-18(10-11-18)20-26(24,25)16-9-6-14(17(12-16)21(22)23)5-2-13-3-7-15(19)8-4-13;1-18(11-12-18)20-23(21,22)16-10-9-15(17(19)13-16)8-7-14-5-3-2-4-6-14;1-10(4-5-10)12-18(16,17)7-2-3-8(11)9(6-7)13(14)15;10-8-3-1-7(2-4-8)5-6-12-9-11;1-9-7-5-3-4-6-8(7)10-2;1-2-5-6-3(4)7-2/h3-8,12,26H,9-11H2,1-2H3;2-7,11,22H,8-10,12H2,1H3;2-9,12,20H,10-11H2,1H3;2-6,9-10,13,20H,7-8,11-12,19H2,1H3;2-3,6,12H,4-5H2,1H3;1-6,11H;7-10H,3-6H2,1-2H3;1H3/b;;5-2+;;;6-5+;;/t;;;;;;7-,8-;/m......1./s1
InChIKeyKIUBFBDTOQRQEG-IPDWNJJTSA-N
MW2299.82 g/mol
LogP19.33
Rot. Bonds32

About CID 159432702

CID 159432702 (PubChem CID 159432702) has the molecular formula C105H117BBrClF4N17O16S7 and a molecular weight of 2299.82 g/mol.

Molecular Properties

Compound NameCID 159432702
PubChem CID159432702
Molecular FormulaC105H117BBrClF4N17O16S7
Molecular Weight2299.82 g/mol
Exact Mass2296.58
IUPAC Name—
SMILESCC1(NS(=O)(=O)c2ccc(/C=C/c3ccc(F)cc3)c([N+](=O)[O-])c2)CC1.CC1(NS(=O)(=O)c2ccc(CCc3ccccc3)c(N)c2)CC1.CC1(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1.CC1(NS(=O)(=O)c2ccc3c(c2)CN=C3Cc2ccc(F)cc2)CC1.CN[C@@H]1CCCC[C@H]1NC.Cc1nnc(-n2nc(Cc3ccc(F)cc3)c3ccc(S(=O)(=O)NC4(C)CC4)cc32)s1.Cc1nnc(Br)s1.O[B]O/C=C/c1ccc(F)cc1
InChIInChI=1S/C21H20FN5O2S2.C19H19FN2O2S.C18H17FN2O4S.C18H22N2O2S.C10H11ClN2O4S.C8H7BFO2.C8H18N2.C3H3BrN2S/c1-13-23-24-20(30-13)27-19-12-16(31(28,29)26-21(2)9-10-21)7-8-17(19)18(25-27)11-14-3-5-15(22)6-4-14;1-19(8-9-19)22-25(23,24)16-6-7-17-14(11-16)12-21-18(17)10-13-2-4-15(20)5-3-13;1-18(10-11-18)20-26(24,25)16-9-6-14(17(12-16)21(22)23)5-2-13-3-7-15(19)8-4-13;1-18(11-12-18)20-23(21,22)16-10-9-15(17(19)13-16)8-7-14-5-3-2-4-6-14;1-10(4-5-10)12-18(16,17)7-2-3-8(11)9(6-7)13(14)15;10-8-3-1-7(2-4-8)5-6-12-9-11;1-9-7-5-3-4-6-8(7)10-2;1-2-5-6-3(4)7-2/h3-8,12,26H,9-11H2,1-2H3;2-7,11,22H,8-10,12H2,1H3;2-9,12,20H,10-11H2,1H3;2-6,9-10,13,20H,7-8,11-12,19H2,1H3;2-3,6,12H,4-5H2,1H3;1-6,11H;7-10H,3-6H2,1-2H3;1H3/b;;5-2+;;;6-5+;;/t;;;;;;7-,8-;/m......1./s1
InChIKeyKIUBFBDTOQRQEG-IPDWNJJTSA-N
XLogP19.33
TPSA478.41 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds32
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002299.82
LogP ≤ 519.33
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159432702?
The IUPAC name of CID 159432702 (CID 159432702) is not available.
What is the SMILES notation for CID 159432702?
The canonical SMILES for CID 159432702 is CC1(NS(=O)(=O)c2ccc(/C=C/c3ccc(F)cc3)c([N+](=O)[O-])c2)CC1.CC1(NS(=O)(=O)c2ccc(CCc3ccccc3)c(N)c2)CC1.CC1(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1.CC1(NS(=O)(=O)c2ccc3c(c2)CN=C3Cc2ccc(F)cc2)CC1.CN[C@@H]1CCCC[C@H]1NC.Cc1nnc(-n2nc(Cc3ccc(F)cc3)c3ccc(S(=O)(=O)NC4(C)CC4)cc32)s1.Cc1nnc(Br)s1.O[B]O/C=C/c1ccc(F)cc1.
What is the InChIKey of CID 159432702?
The InChIKey is KIUBFBDTOQRQEG-IPDWNJJTSA-N. The full InChI is InChI=1S/C21H20FN5O2S2.C19H19FN2O2S.C18H17FN2O4S.C18H22N2O2S.C10H11ClN2O4S.C8H7BFO2.C8H18N2.C3H3BrN2S/c1-13-23-24-20(30-13)27-19-12-16(31(28,29)26-21(2)9-10-21)7-8-17(19)18(25-27)11-14-3-5-15(22)6-4-14;1-19(8-9-19)22-25(23,24)16-6-7-17-14(11-16)12-21-18(17)10-13-2-4-15(20)5-3-13;1-18(10-11-18)20-26(24,25)16-9-6-14(17(12-16)21(22)23)5-2-13-3-7-15(19)8-4-13;1-18(11-12-18)20-23(21,22)16-10-9-15(17(19)13-16)8-7-14-5-3-2-4-6-14;1-10(4-5-10)12-18(16,17)7-2-3-8(11)9(6-7)13(14)15;10-8-3-1-7(2-4-8)5-6-12-9-11;1-9-7-5-3-4-6-8(7)10-2;1-2-5-6-3(4)7-2/h3-8,12,26H,9-11H2,1-2H3;2-7,11,22H,8-10,12H2,1H3;2-9,12,20H,10-11H2,1H3;2-6,9-10,13,20H,7-8,11-12,19H2,1H3;2-3,6,12H,4-5H2,1H3;1-6,11H;7-10H,3-6H2,1-2H3;1H3/b;;5-2+;;;6-5+;;/t;;;;;;7-,8-;/m......1./s1.
What are the key properties of CID 159432702?
CID 159432702 has a molecular weight of 2299.82 g/mol, XLogP of 19.33, 32 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159432702 is sourced from PubChem (CID 159432702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).