CID 160539232

C236H333B3Br8MgN11O14S16 — CID 160539232

IUPAC—

SMILESBrc1ccc(Br)c2nsnc12.CCCCCCCCC1(CCCCCCCC)c2cc(B3OCCCO3)ccc2-c2ccc(B3OCCCO3)cc21.CCCCCCCCCCOc1[c-]scc1.CCCCCCCCCCOc1cc(Br)sc1-c1ccc(-c2sc(Br)cc2OCCCCCCCCCC)c2nsnc12.CCCCCCCCCCOc1cc(Br)sc1-c1ccc(-c2sc(Br)cc2OCCCCCCCCCC)c2nsnc12.CCCCCCCCCCOc1cc(C)sc1-c1ccc(-c2sc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(C)ccc3-4)cc2OCCCCCCCCCC)c2nsnc12.CCCCCCCCCCOc1ccsc1-c1ccc(-c2sccc2OCCCCCCCCCC)c2nsnc12.CCCCCCCCCCOc1ccsc1Br.[B]=NS.[Br-].[Mg+2]

InChIInChI=1S/C65H92N2O2S3.C35H52B2O4.2C34H46Br2N2O2S3.C34H48N2O2S3.C14H23BrOS.C14H23OS.C6H2Br2N2S.BHNS.BrH.Mg/c1-7-11-15-19-23-25-29-33-43-68-58-46-50(6)70-63(58)54-39-40-55(62-61(54)66-72-67-62)64-59(69-44-34-30-26-24-20-16-12-8-2)48-60(71-64)51-36-38-53-52-37-35-49(5)45-56(52)65(57(53)47-51,41-31-27-21-17-13-9-3)42-32-28-22-18-14-10-4;1-3-5-7-9-11-13-21-35(22-14-12-10-8-6-4-2)33-27-29(36-38-23-15-24-39-36)17-19-31(33)32-20-18-30(28-34(32)35)37-40-25-16-26-41-37;2*1-3-5-7-9-11-13-15-17-21-39-27-23-29(35)41-33(27)25-19-20-26(32-31(25)37-43-38-32)34-28(24-30(36)42-34)40-22-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-23-37-29-21-25-39-33(29)27-19-20-28(32-31(27)35-41-36-32)34-30(22-26-40-34)38-24-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-11-16-13-10-12-17-14(13)15;1-2-3-4-5-6-7-8-9-11-15-14-10-12-16-13-14;7-3-1-2-4(8)6-5(3)9-11-10-6;1-2-3;;/h35-40,45-48H,7-34,41-44H2,1-6H3;17-20,27-28H,3-16,21-26H2,1-2H3;2*19-20,23-24H,3-18,21-22H2,1-2H3;19-22,25-26H,3-18,23-24H2,1-2H3;10,12H,2-9,11H2,1H3;10,12H,2-9,11H2,1H3;1-2H;3H;1H;/q;;;;;;-1;;;;+2/p-1

InChIKeyMZRRYLAPFMIMOD-UHFFFAOYSA-M

MW4757.37 g/mol

LogP80.69

Rot. Bonds139

About CID 160539232

CID 160539232 (PubChem CID 160539232) has the molecular formula C236H333B3Br8MgN11O14S16 and a molecular weight of 4757.37 g/mol.

Molecular Properties

Compound Name	CID 160539232
PubChem CID	160539232
Molecular Formula	C236H333B3Br8MgN11O14S16
Molecular Weight	4757.37 g/mol
Exact Mass	4745.48
IUPAC Name	—
SMILES	Brc1ccc(Br)c2nsnc12.CCCCCCCCC1(CCCCCCCC)c2cc(B3OCCCO3)ccc2-c2ccc(B3OCCCO3)cc21.CCCCCCCCCCOc1[c-]scc1.CCCCCCCCCCOc1cc(Br)sc1-c1ccc(-c2sc(Br)cc2OCCCCCCCCCC)c2nsnc12.CCCCCCCCCCOc1cc(Br)sc1-c1ccc(-c2sc(Br)cc2OCCCCCCCCCC)c2nsnc12.CCCCCCCCCCOc1cc(C)sc1-c1ccc(-c2sc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(C)ccc3-4)cc2OCCCCCCCCCC)c2nsnc12.CCCCCCCCCCOc1ccsc1-c1ccc(-c2sccc2OCCCCCCCCCC)c2nsnc12.CCCCCCCCCCOc1ccsc1Br.[B]=NS.[Br-].[Mg+2]
InChI	InChI=1S/C65H92N2O2S3.C35H52B2O4.2C34H46Br2N2O2S3.C34H48N2O2S3.C14H23BrOS.C14H23OS.C6H2Br2N2S.BHNS.BrH.Mg/c1-7-11-15-19-23-25-29-33-43-68-58-46-50(6)70-63(58)54-39-40-55(62-61(54)66-72-67-62)64-59(69-44-34-30-26-24-20-16-12-8-2)48-60(71-64)51-36-38-53-52-37-35-49(5)45-56(52)65(57(53)47-51,41-31-27-21-17-13-9-3)42-32-28-22-18-14-10-4;1-3-5-7-9-11-13-21-35(22-14-12-10-8-6-4-2)33-27-29(36-38-23-15-24-39-36)17-19-31(33)32-20-18-30(28-34(32)35)37-40-25-16-26-41-37;21-3-5-7-9-11-13-15-17-21-39-27-23-29(35)41-33(27)25-19-20-26(32-31(25)37-43-38-32)34-28(24-30(36)42-34)40-22-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-23-37-29-21-25-39-33(29)27-19-20-28(32-31(27)35-41-36-32)34-30(22-26-40-34)38-24-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-11-16-13-10-12-17-14(13)15;1-2-3-4-5-6-7-8-9-11-15-14-10-12-16-13-14;7-3-1-2-4(8)6-5(3)9-11-10-6;1-2-3;;/h35-40,45-48H,7-34,41-44H2,1-6H3;17-20,27-28H,3-16,21-26H2,1-2H3;219-20,23-24H,3-18,21-22H2,1-2H3;19-22,25-26H,3-18,23-24H2,1-2H3;10,12H,2-9,11H2,1H3;10,12H,2-9,11H2,1H3;1-2H;3H;1H;/q;;;;;;-1;;;;+2/p-1
InChIKey	MZRRYLAPFMIMOD-UHFFFAOYSA-M
XLogP	80.69
TPSA	270.48 Å²
H-Bond Donors	1
H-Bond Acceptors	41
Rotatable Bonds	139
Heavy Atoms	289
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4757.37
LogP ≤ 5	80.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 160539232?

The IUPAC name of CID 160539232 (CID 160539232) is not available.

What is the SMILES notation for CID 160539232?

The canonical SMILES for CID 160539232 is Brc1ccc(Br)c2nsnc12.CCCCCCCCC1(CCCCCCCC)c2cc(B3OCCCO3)ccc2-c2ccc(B3OCCCO3)cc21.CCCCCCCCCCOc1[c-]scc1.CCCCCCCCCCOc1cc(Br)sc1-c1ccc(-c2sc(Br)cc2OCCCCCCCCCC)c2nsnc12.CCCCCCCCCCOc1cc(Br)sc1-c1ccc(-c2sc(Br)cc2OCCCCCCCCCC)c2nsnc12.CCCCCCCCCCOc1cc(C)sc1-c1ccc(-c2sc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(C)ccc3-4)cc2OCCCCCCCCCC)c2nsnc12.CCCCCCCCCCOc1ccsc1-c1ccc(-c2sccc2OCCCCCCCCCC)c2nsnc12.CCCCCCCCCCOc1ccsc1Br.[B]=NS.[Br-].[Mg+2].

What is the InChIKey of CID 160539232?

The InChIKey is MZRRYLAPFMIMOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C65H92N2O2S3.C35H52B2O4.2C34H46Br2N2O2S3.C34H48N2O2S3.C14H23BrOS.C14H23OS.C6H2Br2N2S.BHNS.BrH.Mg/c1-7-11-15-19-23-25-29-33-43-68-58-46-50(6)70-63(58)54-39-40-55(62-61(54)66-72-67-62)64-59(69-44-34-30-26-24-20-16-12-8-2)48-60(71-64)51-36-38-53-52-37-35-49(5)45-56(52)65(57(53)47-51,41-31-27-21-17-13-9-3)42-32-28-22-18-14-10-4;1-3-5-7-9-11-13-21-35(22-14-12-10-8-6-4-2)33-27-29(36-38-23-15-24-39-36)17-19-31(33)32-20-18-30(28-34(32)35)37-40-25-16-26-41-37;2*1-3-5-7-9-11-13-15-17-21-39-27-23-29(35)41-33(27)25-19-20-26(32-31(25)37-43-38-32)34-28(24-30(36)42-34)40-22-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-23-37-29-21-25-39-33(29)27-19-20-28(32-31(27)35-41-36-32)34-30(22-26-40-34)38-24-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-11-16-13-10-12-17-14(13)15;1-2-3-4-5-6-7-8-9-11-15-14-10-12-16-13-14;7-3-1-2-4(8)6-5(3)9-11-10-6;1-2-3;;/h35-40,45-48H,7-34,41-44H2,1-6H3;17-20,27-28H,3-16,21-26H2,1-2H3;2*19-20,23-24H,3-18,21-22H2,1-2H3;19-22,25-26H,3-18,23-24H2,1-2H3;10,12H,2-9,11H2,1H3;10,12H,2-9,11H2,1H3;1-2H;3H;1H;/q;;;;;;-1;;;;+2/p-1.

What are the key properties of CID 160539232?

CID 160539232 has a molecular weight of 4757.37 g/mol, XLogP of 80.69, 139 rotatable bonds, 1 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160539232 is sourced from PubChem (CID 160539232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).