CID 158979148

C189H196B2Br4N9O38S — CID 158979148

IUPAC—
SMILESC.C1COCCO1.CC#N.CC(=O)c1cc(Br)c(OCc2ccccc2)cc1OCc1ccccc1.CC(=O)c1ccc(O)cc1O.CC(=O)c1ccc(OCc2ccccc2)cc1OCc1ccccc1.CCN.CCNC(=O)c1cc(-c2cc(/C=C/c3ccccc3)c(OCc3ccccc3)cc2OCc2ccccc2)on1.CCNC(=O)c1cc(-c2cc(Br)c(OCc3ccccc3)cc2OCc2ccccc2)on1.CCO.CCOC(=O)C(=O)CC(=O)c1cc(Br)c(OCc2ccccc2)cc1OCc1ccccc1.CCOC(=O)C(=O)OCC.CCOC(=O)c1cc(-c2cc(Br)c(OCc3ccccc3)cc2OCc2ccccc2)on1.NO.OB(O)/C=C/c1ccccc1.[B]=NS
InChIInChI=1S/C34H30N2O4.C26H23BrN2O4.C26H22BrNO5.C26H23BrO6.C22H19BrO3.C22H20O3.C8H9BO2.C8H8O3.C6H10O4.C4H8O2.C2H7N.C2H3N.C2H6O.CH4.BHNS.H3NO/c1-2-35-34(37)30-21-33(40-36-30)29-20-28(19-18-25-12-6-3-7-13-25)31(38-23-26-14-8-4-9-15-26)22-32(29)39-24-27-16-10-5-11-17-27;1-2-28-26(30)22-14-24(33-29-22)20-13-21(27)25(32-17-19-11-7-4-8-12-19)15-23(20)31-16-18-9-5-3-6-10-18;1-2-30-26(29)22-14-24(33-28-22)20-13-21(27)25(32-17-19-11-7-4-8-12-19)15-23(20)31-16-18-9-5-3-6-10-18;1-2-31-26(30)23(29)14-22(28)20-13-21(27)25(33-17-19-11-7-4-8-12-19)15-24(20)32-16-18-9-5-3-6-10-18;1-16(24)19-12-20(23)22(26-15-18-10-6-3-7-11-18)13-21(19)25-14-17-8-4-2-5-9-17;1-17(23)21-13-12-20(24-15-18-8-4-2-5-9-18)14-22(21)25-16-19-10-6-3-7-11-19;10-9(11)7-6-8-4-2-1-3-5-8;1-5(9)7-3-2-6(10)4-8(7)11;1-3-9-5(7)6(8)10-4-2;1-2-6-4-3-5-1;3*1-2-3;;1-2-3;1-2/h3-22H,2,23-24H2,1H3,(H,35,37);3-15H,2,16-17H2,1H3,(H,28,30);3-15H,2,16-17H2,1H3;3-13,15H,2,14,16-17H2,1H3;2-13H,14-15H2,1H3;2-14H,15-16H2,1H3;1-7,10-11H;2-4,10-11H,1H3;3-4H2,1-2H3;1-4H2;2-3H2,1H3;1H3;3H,2H2,1H3;1H4;3H;2H,1H2/b19-18+;;;;;;7-6+;;;;;;;;;
InChIKeyHMMANFGRALETRU-WVVBSOJBSA-N
MW3574.98 g/mol
LogP38.84
Rot. Bonds59

About CID 158979148

CID 158979148 (PubChem CID 158979148) has the molecular formula C189H196B2Br4N9O38S and a molecular weight of 3574.98 g/mol.

Molecular Properties

Compound NameCID 158979148
PubChem CID158979148
Molecular FormulaC189H196B2Br4N9O38S
Molecular Weight3574.98 g/mol
Exact Mass3569.03
IUPAC Name—
SMILESC.C1COCCO1.CC#N.CC(=O)c1cc(Br)c(OCc2ccccc2)cc1OCc1ccccc1.CC(=O)c1ccc(O)cc1O.CC(=O)c1ccc(OCc2ccccc2)cc1OCc1ccccc1.CCN.CCNC(=O)c1cc(-c2cc(/C=C/c3ccccc3)c(OCc3ccccc3)cc2OCc2ccccc2)on1.CCNC(=O)c1cc(-c2cc(Br)c(OCc3ccccc3)cc2OCc2ccccc2)on1.CCO.CCOC(=O)C(=O)CC(=O)c1cc(Br)c(OCc2ccccc2)cc1OCc1ccccc1.CCOC(=O)C(=O)OCC.CCOC(=O)c1cc(-c2cc(Br)c(OCc3ccccc3)cc2OCc2ccccc2)on1.NO.OB(O)/C=C/c1ccccc1.[B]=NS
InChIInChI=1S/C34H30N2O4.C26H23BrN2O4.C26H22BrNO5.C26H23BrO6.C22H19BrO3.C22H20O3.C8H9BO2.C8H8O3.C6H10O4.C4H8O2.C2H7N.C2H3N.C2H6O.CH4.BHNS.H3NO/c1-2-35-34(37)30-21-33(40-36-30)29-20-28(19-18-25-12-6-3-7-13-25)31(38-23-26-14-8-4-9-15-26)22-32(29)39-24-27-16-10-5-11-17-27;1-2-28-26(30)22-14-24(33-29-22)20-13-21(27)25(32-17-19-11-7-4-8-12-19)15-23(20)31-16-18-9-5-3-6-10-18;1-2-30-26(29)22-14-24(33-28-22)20-13-21(27)25(32-17-19-11-7-4-8-12-19)15-23(20)31-16-18-9-5-3-6-10-18;1-2-31-26(30)23(29)14-22(28)20-13-21(27)25(33-17-19-11-7-4-8-12-19)15-24(20)32-16-18-9-5-3-6-10-18;1-16(24)19-12-20(23)22(26-15-18-10-6-3-7-11-18)13-21(19)25-14-17-8-4-2-5-9-17;1-17(23)21-13-12-20(24-15-18-8-4-2-5-9-18)14-22(21)25-16-19-10-6-3-7-11-19;10-9(11)7-6-8-4-2-1-3-5-8;1-5(9)7-3-2-6(10)4-8(7)11;1-3-9-5(7)6(8)10-4-2;1-2-6-4-3-5-1;3*1-2-3;;1-2-3;1-2/h3-22H,2,23-24H2,1H3,(H,35,37);3-15H,2,16-17H2,1H3,(H,28,30);3-15H,2,16-17H2,1H3;3-13,15H,2,14,16-17H2,1H3;2-13H,14-15H2,1H3;2-14H,15-16H2,1H3;1-7,10-11H;2-4,10-11H,1H3;3-4H2,1-2H3;1-4H2;2-3H2,1H3;1H3;3H,2H2,1H3;1H4;3H;2H,1H2/b19-18+;;;;;;7-6+;;;;;;;;;
InChIKeyHMMANFGRALETRU-WVVBSOJBSA-N
XLogP38.84
TPSA665.63 Ų
H-Bond Donors11
H-Bond Acceptors46
Rotatable Bonds59
Heavy Atoms243
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003574.98
LogP ≤ 538.84
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 158979148?
The IUPAC name of CID 158979148 (CID 158979148) is not available.
What is the SMILES notation for CID 158979148?
The canonical SMILES for CID 158979148 is C.C1COCCO1.CC#N.CC(=O)c1cc(Br)c(OCc2ccccc2)cc1OCc1ccccc1.CC(=O)c1ccc(O)cc1O.CC(=O)c1ccc(OCc2ccccc2)cc1OCc1ccccc1.CCN.CCNC(=O)c1cc(-c2cc(/C=C/c3ccccc3)c(OCc3ccccc3)cc2OCc2ccccc2)on1.CCNC(=O)c1cc(-c2cc(Br)c(OCc3ccccc3)cc2OCc2ccccc2)on1.CCO.CCOC(=O)C(=O)CC(=O)c1cc(Br)c(OCc2ccccc2)cc1OCc1ccccc1.CCOC(=O)C(=O)OCC.CCOC(=O)c1cc(-c2cc(Br)c(OCc3ccccc3)cc2OCc2ccccc2)on1.NO.OB(O)/C=C/c1ccccc1.[B]=NS.
What is the InChIKey of CID 158979148?
The InChIKey is HMMANFGRALETRU-WVVBSOJBSA-N. The full InChI is InChI=1S/C34H30N2O4.C26H23BrN2O4.C26H22BrNO5.C26H23BrO6.C22H19BrO3.C22H20O3.C8H9BO2.C8H8O3.C6H10O4.C4H8O2.C2H7N.C2H3N.C2H6O.CH4.BHNS.H3NO/c1-2-35-34(37)30-21-33(40-36-30)29-20-28(19-18-25-12-6-3-7-13-25)31(38-23-26-14-8-4-9-15-26)22-32(29)39-24-27-16-10-5-11-17-27;1-2-28-26(30)22-14-24(33-29-22)20-13-21(27)25(32-17-19-11-7-4-8-12-19)15-23(20)31-16-18-9-5-3-6-10-18;1-2-30-26(29)22-14-24(33-28-22)20-13-21(27)25(32-17-19-11-7-4-8-12-19)15-23(20)31-16-18-9-5-3-6-10-18;1-2-31-26(30)23(29)14-22(28)20-13-21(27)25(33-17-19-11-7-4-8-12-19)15-24(20)32-16-18-9-5-3-6-10-18;1-16(24)19-12-20(23)22(26-15-18-10-6-3-7-11-18)13-21(19)25-14-17-8-4-2-5-9-17;1-17(23)21-13-12-20(24-15-18-8-4-2-5-9-18)14-22(21)25-16-19-10-6-3-7-11-19;10-9(11)7-6-8-4-2-1-3-5-8;1-5(9)7-3-2-6(10)4-8(7)11;1-3-9-5(7)6(8)10-4-2;1-2-6-4-3-5-1;3*1-2-3;;1-2-3;1-2/h3-22H,2,23-24H2,1H3,(H,35,37);3-15H,2,16-17H2,1H3,(H,28,30);3-15H,2,16-17H2,1H3;3-13,15H,2,14,16-17H2,1H3;2-13H,14-15H2,1H3;2-14H,15-16H2,1H3;1-7,10-11H;2-4,10-11H,1H3;3-4H2,1-2H3;1-4H2;2-3H2,1H3;1H3;3H,2H2,1H3;1H4;3H;2H,1H2/b19-18+;;;;;;7-6+;;;;;;;;;.
What are the key properties of CID 158979148?
CID 158979148 has a molecular weight of 3574.98 g/mol, XLogP of 38.84, 59 rotatable bonds, 11 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158979148 is sourced from PubChem (CID 158979148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).