CID 157206262

C156H101Cl3Ga3N24O23S7 — CID 157206262

IUPAC—
SMILESCC(C)CCOCCO.Cc1cccc2cc3c(cc12)C1=N/C3=N\c2c3cc4c(C)cccc4cc3c3n2[Ga]n2/c(c4cc5cccc(C)c5cc4/c2=N/C2=N/C(=N\3)c3cc4c(C)cccc4cc32)=N\1.Cc1cccc2cc3c(cc12)C1=N/C3=N\c2c3cc4c(S(=O)(=O)Cl)cccc4cc3c3n2[Ga]n2/c(c4cc5cccc(S(=O)(=O)Cl)c5cc4/c2=N/C2=N/C(=N\3)c3cc4c(S(=O)(=O)Cl)cccc4cc32)=N\1.O.O.O.O=S(=O)(O)c1cccc2cc3c(cc12)/C1=N/c2c4cc5cccc(S(=O)(=O)O)c5cc4c4n2[Ga]n2/c(c5cc6cccc(S(=O)(=O)O)c6cc5/c2=N/C3=N1)=N\C1=N/C(=N\4)c2cc3cccc(O)c3cc21.O=S=O
InChIInChI=1S/C52H32N8.C49H23Cl3N8O6S3.C48H24N8O10S3.C7H16O2.3Ga.O2S.3H2O/c1-25-9-5-13-29-17-37-41(21-33(25)29)49-53-45(37)58-50-43-23-35-27(3)11-7-15-31(35)19-39(43)47(55-50)60-52-44-24-36-28(4)12-8-16-32(36)20-40(44)48(56-52)59-51-42-22-34-26(2)10-6-14-30(34)18-38(42)46(54-51)57-49;1-22-6-2-7-23-14-31-35(18-27(22)23)46-53-42(31)55-47-37-20-29-25(9-4-12-40(29)68(51,63)64)16-33(37)44(57-47)59-49-38-21-30-26(10-5-13-41(30)69(52,65)66)17-34(38)45(60-49)58-48-36-19-28-24(15-32(36)43(54-46)56-48)8-3-11-39(28)67(50,61)62;57-37-9-1-5-21-13-29-33(17-25(21)37)45-49-41(29)51-46-35-19-27-23(7-3-11-39(27)68(61,62)63)15-31(35)43(53-46)55-48-36-20-28-24(8-4-12-40(28)69(64,65)66)16-32(36)44(56-48)54-47-34-18-26-22(14-30(34)42(50-45)52-47)6-2-10-38(26)67(58,59)60;1-7(2)3-5-9-6-4-8;;;;1-3-2;;;/h5-24H,1-4H3;2-21H,1H3;1-20H,(H4-2,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66);7-8H,3-6H2,1-2H3;;;;;3*1H2/q3*-2;;3*+2;;;;
InChIKeyUTXRPOIWTHFFHU-UHFFFAOYSA-N
MW3219.67 g/mol
LogP23.92
Rot. Bonds11

About CID 157206262

CID 157206262 (PubChem CID 157206262) has the molecular formula C156H101Cl3Ga3N24O23S7 and a molecular weight of 3219.67 g/mol.

Molecular Properties

Compound NameCID 157206262
PubChem CID157206262
Molecular FormulaC156H101Cl3Ga3N24O23S7
Molecular Weight3219.67 g/mol
Exact Mass3213.23
IUPAC Name—
SMILESCC(C)CCOCCO.Cc1cccc2cc3c(cc12)C1=N/C3=N\c2c3cc4c(C)cccc4cc3c3n2[Ga]n2/c(c4cc5cccc(C)c5cc4/c2=N/C2=N/C(=N\3)c3cc4c(C)cccc4cc32)=N\1.Cc1cccc2cc3c(cc12)C1=N/C3=N\c2c3cc4c(S(=O)(=O)Cl)cccc4cc3c3n2[Ga]n2/c(c4cc5cccc(S(=O)(=O)Cl)c5cc4/c2=N/C2=N/C(=N\3)c3cc4c(S(=O)(=O)Cl)cccc4cc32)=N\1.O.O.O.O=S(=O)(O)c1cccc2cc3c(cc12)/C1=N/c2c4cc5cccc(S(=O)(=O)O)c5cc4c4n2[Ga]n2/c(c5cc6cccc(S(=O)(=O)O)c6cc5/c2=N/C3=N1)=N\C1=N/C(=N\4)c2cc3cccc(O)c3cc21.O=S=O
InChIInChI=1S/C52H32N8.C49H23Cl3N8O6S3.C48H24N8O10S3.C7H16O2.3Ga.O2S.3H2O/c1-25-9-5-13-29-17-37-41(21-33(25)29)49-53-45(37)58-50-43-23-35-27(3)11-7-15-31(35)19-39(43)47(55-50)60-52-44-24-36-28(4)12-8-16-32(36)20-40(44)48(56-52)59-51-42-22-34-26(2)10-6-14-30(34)18-38(42)46(54-51)57-49;1-22-6-2-7-23-14-31-35(18-27(22)23)46-53-42(31)55-47-37-20-29-25(9-4-12-40(29)68(51,63)64)16-33(37)44(57-47)59-49-38-21-30-26(10-5-13-41(30)69(52,65)66)17-34(38)45(60-49)58-48-36-19-28-24(15-32(36)43(54-46)56-48)8-3-11-39(28)67(50,61)62;57-37-9-1-5-21-13-29-33(17-25(21)37)45-49-41(29)51-46-35-19-27-23(7-3-11-39(27)68(61,62)63)15-31(35)43(53-46)55-48-36-20-28-24(8-4-12-40(28)69(64,65)66)16-32(36)44(56-48)54-47-34-18-26-22(14-30(34)42(50-45)52-47)6-2-10-38(26)67(58,59)60;1-7(2)3-5-9-6-4-8;;;;1-3-2;;;/h5-24H,1-4H3;2-21H,1H3;1-20H,(H4-2,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66);7-8H,3-6H2,1-2H3;;;;;3*1H2/q3*-2;;3*+2;;;;
InChIKeyUTXRPOIWTHFFHU-UHFFFAOYSA-N
XLogP23.92
TPSA695.92 Ų
H-Bond Donors5
H-Bond Acceptors41
Rotatable Bonds11
Heavy Atoms216
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003219.67
LogP ≤ 523.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157206262?
The IUPAC name of CID 157206262 (CID 157206262) is not available.
What is the SMILES notation for CID 157206262?
The canonical SMILES for CID 157206262 is CC(C)CCOCCO.Cc1cccc2cc3c(cc12)C1=N/C3=N\c2c3cc4c(C)cccc4cc3c3n2[Ga]n2/c(c4cc5cccc(C)c5cc4/c2=N/C2=N/C(=N\3)c3cc4c(C)cccc4cc32)=N\1.Cc1cccc2cc3c(cc12)C1=N/C3=N\c2c3cc4c(S(=O)(=O)Cl)cccc4cc3c3n2[Ga]n2/c(c4cc5cccc(S(=O)(=O)Cl)c5cc4/c2=N/C2=N/C(=N\3)c3cc4c(S(=O)(=O)Cl)cccc4cc32)=N\1.O.O.O.O=S(=O)(O)c1cccc2cc3c(cc12)/C1=N/c2c4cc5cccc(S(=O)(=O)O)c5cc4c4n2[Ga]n2/c(c5cc6cccc(S(=O)(=O)O)c6cc5/c2=N/C3=N1)=N\C1=N/C(=N\4)c2cc3cccc(O)c3cc21.O=S=O.
What is the InChIKey of CID 157206262?
The InChIKey is UTXRPOIWTHFFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N8.C49H23Cl3N8O6S3.C48H24N8O10S3.C7H16O2.3Ga.O2S.3H2O/c1-25-9-5-13-29-17-37-41(21-33(25)29)49-53-45(37)58-50-43-23-35-27(3)11-7-15-31(35)19-39(43)47(55-50)60-52-44-24-36-28(4)12-8-16-32(36)20-40(44)48(56-52)59-51-42-22-34-26(2)10-6-14-30(34)18-38(42)46(54-51)57-49;1-22-6-2-7-23-14-31-35(18-27(22)23)46-53-42(31)55-47-37-20-29-25(9-4-12-40(29)68(51,63)64)16-33(37)44(57-47)59-49-38-21-30-26(10-5-13-41(30)69(52,65)66)17-34(38)45(60-49)58-48-36-19-28-24(15-32(36)43(54-46)56-48)8-3-11-39(28)67(50,61)62;57-37-9-1-5-21-13-29-33(17-25(21)37)45-49-41(29)51-46-35-19-27-23(7-3-11-39(27)68(61,62)63)15-31(35)43(53-46)55-48-36-20-28-24(8-4-12-40(28)69(64,65)66)16-32(36)44(56-48)54-47-34-18-26-22(14-30(34)42(50-45)52-47)6-2-10-38(26)67(58,59)60;1-7(2)3-5-9-6-4-8;;;;1-3-2;;;/h5-24H,1-4H3;2-21H,1H3;1-20H,(H4-2,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66);7-8H,3-6H2,1-2H3;;;;;3*1H2/q3*-2;;3*+2;;;;.
What are the key properties of CID 157206262?
CID 157206262 has a molecular weight of 3219.67 g/mol, XLogP of 23.92, 11 rotatable bonds, 5 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157206262 is sourced from PubChem (CID 157206262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).