CID 159671416

C162H180B16Br2N12O32PS5 — CID 159671416

IUPAC—
SMILESC.C1CCOC1.C1COCCN1.C=C(C(=O)OC)P(=O)(OC)OC.C=C=C=C=C=C=C=C=C=C=C=C=C=C=C.COC(=O)C1=Cc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C4CC4)cc3n2C1.NS(=O)(=O)C1CC1.O=C(NS(=O)(=O)C1CC1)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.O=C(NS(=O)(=O)C1CC1)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCOCC1)=Cc1ccccc1-3.O=C(O)C1=Cc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C4CC4)cc3n2C1.O=C(O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.O=Cc1ccccc1B(O)O.[B][B]B([B])B(B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C32H35N3O5S.C29H30N2O5S.C28H28N2O5S.C18H21BrN2O3S.C15H16BrNO2.C15H4.C7H7BO3.C6H11O5P.C4H9NO.C4H8O.C3H7NO2S.CH4.B15/c36-31(33-41(38,39)25-11-12-25)23-10-13-27-28(19-23)35-20-24(32(37)34-14-16-40-17-15-34)18-22-8-4-5-9-26(22)30(35)29(27)21-6-2-1-3-7-21;1-36-29(33)21-15-19-9-5-6-10-23(19)27-26(18-7-3-2-4-8-18)24-14-11-20(16-25(24)31(27)17-21)28(32)30-37(34,35)22-12-13-22;31-27(29-36(34,35)21-11-12-21)19-10-13-23-24(15-19)30-16-20(28(32)33)14-18-8-4-5-9-22(18)26(30)25(23)17-6-2-1-3-7-17;19-17-16(11-4-2-1-3-5-11)14-9-6-12(10-15(14)20-17)18(22)21-25(23,24)13-7-8-13;16-14-13(9-4-2-1-3-5-9)11-7-6-10(15(18)19)8-12(11)17-14;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;9-5-6-3-1-2-4-7(6)8(10)11;1-5(6(7)9-2)12(8,10-3)11-4;1-3-6-4-2-5-1;1-2-4-5-3-1;4-7(5,6)3-1-2-3;;1-9-13(8)15(12(6)7)14(10(2)3)11(4)5/h4-5,8-10,13,18-19,21,25H,1-3,6-7,11-12,14-17,20H2,(H,33,36);5-6,9-11,14-16,18,22H,2-4,7-8,12-13,17H2,1H3,(H,30,32);4-5,8-10,13-15,17,21H,1-3,6-7,11-12,16H2,(H,29,31)(H,32,33);6,9-11,13,20H,1-5,7-8H2,(H,21,22);6-9,17H,1-5H2,(H,18,19);1-2H2;1-5,10-11H;1H2,2-4H3;5H,1-4H2;1-4H2;3H,1-2H2,(H2,4,5,6);1H4;
InChIKeyMPUVNWDRYIYIDV-UHFFFAOYSA-N
MW3331.38 g/mol
LogP21.84
Rot. Bonds34

About CID 159671416

CID 159671416 (PubChem CID 159671416) has the molecular formula C162H180B16Br2N12O32PS5 and a molecular weight of 3331.38 g/mol.

Molecular Properties

Compound NameCID 159671416
PubChem CID159671416
Molecular FormulaC162H180B16Br2N12O32PS5
Molecular Weight3331.38 g/mol
Exact Mass3330.10
IUPAC Name—
SMILESC.C1CCOC1.C1COCCN1.C=C(C(=O)OC)P(=O)(OC)OC.C=C=C=C=C=C=C=C=C=C=C=C=C=C=C.COC(=O)C1=Cc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C4CC4)cc3n2C1.NS(=O)(=O)C1CC1.O=C(NS(=O)(=O)C1CC1)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.O=C(NS(=O)(=O)C1CC1)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCOCC1)=Cc1ccccc1-3.O=C(O)C1=Cc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C4CC4)cc3n2C1.O=C(O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.O=Cc1ccccc1B(O)O.[B][B]B([B])B(B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C32H35N3O5S.C29H30N2O5S.C28H28N2O5S.C18H21BrN2O3S.C15H16BrNO2.C15H4.C7H7BO3.C6H11O5P.C4H9NO.C4H8O.C3H7NO2S.CH4.B15/c36-31(33-41(38,39)25-11-12-25)23-10-13-27-28(19-23)35-20-24(32(37)34-14-16-40-17-15-34)18-22-8-4-5-9-26(22)30(35)29(27)21-6-2-1-3-7-21;1-36-29(33)21-15-19-9-5-6-10-23(19)27-26(18-7-3-2-4-8-18)24-14-11-20(16-25(24)31(27)17-21)28(32)30-37(34,35)22-12-13-22;31-27(29-36(34,35)21-11-12-21)19-10-13-23-24(15-19)30-16-20(28(32)33)14-18-8-4-5-9-22(18)26(30)25(23)17-6-2-1-3-7-17;19-17-16(11-4-2-1-3-5-11)14-9-6-12(10-15(14)20-17)18(22)21-25(23,24)13-7-8-13;16-14-13(9-4-2-1-3-5-9)11-7-6-10(15(18)19)8-12(11)17-14;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;9-5-6-3-1-2-4-7(6)8(10)11;1-5(6(7)9-2)12(8,10-3)11-4;1-3-6-4-2-5-1;1-2-4-5-3-1;4-7(5,6)3-1-2-3;;1-9-13(8)15(12(6)7)14(10(2)3)11(4)5/h4-5,8-10,13,18-19,21,25H,1-3,6-7,11-12,14-17,20H2,(H,33,36);5-6,9-11,14-16,18,22H,2-4,7-8,12-13,17H2,1H3,(H,30,32);4-5,8-10,13-15,17,21H,1-3,6-7,11-12,16H2,(H,29,31)(H,32,33);6,9-11,13,20H,1-5,7-8H2,(H,21,22);6-9,17H,1-5H2,(H,18,19);1-2H2;1-5,10-11H;1H2,2-4H3;5H,1-4H2;1-4H2;3H,1-2H2,(H2,4,5,6);1H4;
InChIKeyMPUVNWDRYIYIDV-UHFFFAOYSA-N
XLogP21.84
TPSA639.78 Ų
H-Bond Donors12
H-Bond Acceptors34
Rotatable Bonds34
Heavy Atoms230
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003331.38
LogP ≤ 521.84
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159671416?
The IUPAC name of CID 159671416 (CID 159671416) is not available.
What is the SMILES notation for CID 159671416?
The canonical SMILES for CID 159671416 is C.C1CCOC1.C1COCCN1.C=C(C(=O)OC)P(=O)(OC)OC.C=C=C=C=C=C=C=C=C=C=C=C=C=C=C.COC(=O)C1=Cc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C4CC4)cc3n2C1.NS(=O)(=O)C1CC1.O=C(NS(=O)(=O)C1CC1)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.O=C(NS(=O)(=O)C1CC1)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCOCC1)=Cc1ccccc1-3.O=C(O)C1=Cc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C4CC4)cc3n2C1.O=C(O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.O=Cc1ccccc1B(O)O.[B][B]B([B])B(B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 159671416?
The InChIKey is MPUVNWDRYIYIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O5S.C29H30N2O5S.C28H28N2O5S.C18H21BrN2O3S.C15H16BrNO2.C15H4.C7H7BO3.C6H11O5P.C4H9NO.C4H8O.C3H7NO2S.CH4.B15/c36-31(33-41(38,39)25-11-12-25)23-10-13-27-28(19-23)35-20-24(32(37)34-14-16-40-17-15-34)18-22-8-4-5-9-26(22)30(35)29(27)21-6-2-1-3-7-21;1-36-29(33)21-15-19-9-5-6-10-23(19)27-26(18-7-3-2-4-8-18)24-14-11-20(16-25(24)31(27)17-21)28(32)30-37(34,35)22-12-13-22;31-27(29-36(34,35)21-11-12-21)19-10-13-23-24(15-19)30-16-20(28(32)33)14-18-8-4-5-9-22(18)26(30)25(23)17-6-2-1-3-7-17;19-17-16(11-4-2-1-3-5-11)14-9-6-12(10-15(14)20-17)18(22)21-25(23,24)13-7-8-13;16-14-13(9-4-2-1-3-5-9)11-7-6-10(15(18)19)8-12(11)17-14;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;9-5-6-3-1-2-4-7(6)8(10)11;1-5(6(7)9-2)12(8,10-3)11-4;1-3-6-4-2-5-1;1-2-4-5-3-1;4-7(5,6)3-1-2-3;;1-9-13(8)15(12(6)7)14(10(2)3)11(4)5/h4-5,8-10,13,18-19,21,25H,1-3,6-7,11-12,14-17,20H2,(H,33,36);5-6,9-11,14-16,18,22H,2-4,7-8,12-13,17H2,1H3,(H,30,32);4-5,8-10,13-15,17,21H,1-3,6-7,11-12,16H2,(H,29,31)(H,32,33);6,9-11,13,20H,1-5,7-8H2,(H,21,22);6-9,17H,1-5H2,(H,18,19);1-2H2;1-5,10-11H;1H2,2-4H3;5H,1-4H2;1-4H2;3H,1-2H2,(H2,4,5,6);1H4;.
What are the key properties of CID 159671416?
CID 159671416 has a molecular weight of 3331.38 g/mol, XLogP of 21.84, 34 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159671416 is sourced from PubChem (CID 159671416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).