CID 167691752

C186H270BF3N4NaO23 — CID 167691752

IUPAC—
SMILESC1N2CN3CN1CN(C2)C3.CCCCCCCO.CCCCCCCOc1c2cc(C=O)cc1Cc1cc(C=O)cc(c1OCCCCCCC)Cc1cc(C=O)cc(c1OCCCCCCC)Cc1cc(C=O)cc(c1OCCCCCCC)C2.CCCCCCCOc1c2cc(CO)cc1Cc1cc(CO)cc(c1OCCCCCCC)Cc1cc(CO)cc(c1OCCCCCCC)Cc1cc(CO)cc(c1)C2.CCCCCCCOc1c2cccc1Cc1cccc(c1OCCCCCCC)Cc1cccc(c1OCCCCCCC)Cc1cccc(c1OCCCCCCC)C2.CCO.O=C(O)C(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/C60H80O8.C56H80O4.C53H74O7.C7H16O.C6H12N4.C2HF3O2.C2H6O.B.Na.H/c1-5-9-13-17-21-25-65-57-49-29-45(41-61)30-50(57)38-52-32-47(43-63)34-54(59(52)67-27-23-19-15-11-7-3)40-56-36-48(44-64)35-55(60(56)68-28-24-20-16-12-8-4)39-53-33-46(42-62)31-51(37-49)58(53)66-26-22-18-14-10-6-2;1-5-9-13-17-21-37-57-53-45-29-25-30-46(53)42-48-32-27-34-50(55(48)59-39-23-19-15-11-7-3)44-52-36-28-35-51(56(52)60-40-24-20-16-12-8-4)43-49-33-26-31-47(41-45)54(49)58-38-22-18-14-10-6-2;1-4-7-10-13-16-19-58-51-45-25-39-22-40(24-41(23-39)35-54)26-46-28-43(37-56)30-48(52(46)59-20-17-14-11-8-5-2)34-50-32-44(38-57)31-49(33-47(51)29-42(27-45)36-55)53(50)60-21-18-15-12-9-6-3;1-2-3-4-5-6-7-8;1-7-2-9-4-8(1)5-10(3-7)6-9;3-2(4,5)1(6)7;1-2-3;;;/h29-36,41-44H,5-28,37-40H2,1-4H3;25-36H,5-24,37-44H2,1-4H3;22-24,27-32,54-57H,4-21,25-26,33-38H2,1-3H3;8H,2-7H2,1H3;1-6H2;(H,6,7);3H,2H2,1H3;;;/q;;;;;;;;+1;-1
InChIKeyGFTKLMBIDGQXJR-UHFFFAOYSA-N
MW3021.01 g/mol
LogP40.45
Rot. Bonds90

About CID 167691752

CID 167691752 (PubChem CID 167691752) has the molecular formula C186H270BF3N4NaO23 and a molecular weight of 3021.01 g/mol.

Molecular Properties

Compound NameCID 167691752
PubChem CID167691752
Molecular FormulaC186H270BF3N4NaO23
Molecular Weight3021.01 g/mol
Exact Mass3019.00
IUPAC Name—
SMILESC1N2CN3CN1CN(C2)C3.CCCCCCCO.CCCCCCCOc1c2cc(C=O)cc1Cc1cc(C=O)cc(c1OCCCCCCC)Cc1cc(C=O)cc(c1OCCCCCCC)Cc1cc(C=O)cc(c1OCCCCCCC)C2.CCCCCCCOc1c2cc(CO)cc1Cc1cc(CO)cc(c1OCCCCCCC)Cc1cc(CO)cc(c1OCCCCCCC)Cc1cc(CO)cc(c1)C2.CCCCCCCOc1c2cccc1Cc1cccc(c1OCCCCCCC)Cc1cccc(c1OCCCCCCC)Cc1cccc(c1OCCCCCCC)C2.CCO.O=C(O)C(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/C60H80O8.C56H80O4.C53H74O7.C7H16O.C6H12N4.C2HF3O2.C2H6O.B.Na.H/c1-5-9-13-17-21-25-65-57-49-29-45(41-61)30-50(57)38-52-32-47(43-63)34-54(59(52)67-27-23-19-15-11-7-3)40-56-36-48(44-64)35-55(60(56)68-28-24-20-16-12-8-4)39-53-33-46(42-62)31-51(37-49)58(53)66-26-22-18-14-10-6-2;1-5-9-13-17-21-37-57-53-45-29-25-30-46(53)42-48-32-27-34-50(55(48)59-39-23-19-15-11-7-3)44-52-36-28-35-51(56(52)60-40-24-20-16-12-8-4)43-49-33-26-31-47(41-45)54(49)58-38-22-18-14-10-6-2;1-4-7-10-13-16-19-58-51-45-25-39-22-40(24-41(23-39)35-54)26-46-28-43(37-56)30-48(52(46)59-20-17-14-11-8-5-2)34-50-32-44(38-57)31-49(33-47(51)29-42(27-45)36-55)53(50)60-21-18-15-12-9-6-3;1-2-3-4-5-6-7-8;1-7-2-9-4-8(1)5-10(3-7)6-9;3-2(4,5)1(6)7;1-2-3;;;/h29-36,41-44H,5-28,37-40H2,1-4H3;25-36H,5-24,37-44H2,1-4H3;22-24,27-32,54-57H,4-21,25-26,33-38H2,1-3H3;8H,2-7H2,1H3;1-6H2;(H,6,7);3H,2H2,1H3;;;/q;;;;;;;;+1;-1
InChIKeyGFTKLMBIDGQXJR-UHFFFAOYSA-N
XLogP40.45
TPSA341.45 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds90
Heavy Atoms218
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003021.01
LogP ≤ 540.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167691752?
The IUPAC name of CID 167691752 (CID 167691752) is not available.
What is the SMILES notation for CID 167691752?
The canonical SMILES for CID 167691752 is C1N2CN3CN1CN(C2)C3.CCCCCCCO.CCCCCCCOc1c2cc(C=O)cc1Cc1cc(C=O)cc(c1OCCCCCCC)Cc1cc(C=O)cc(c1OCCCCCCC)Cc1cc(C=O)cc(c1OCCCCCCC)C2.CCCCCCCOc1c2cc(CO)cc1Cc1cc(CO)cc(c1OCCCCCCC)Cc1cc(CO)cc(c1OCCCCCCC)Cc1cc(CO)cc(c1)C2.CCCCCCCOc1c2cccc1Cc1cccc(c1OCCCCCCC)Cc1cccc(c1OCCCCCCC)Cc1cccc(c1OCCCCCCC)C2.CCO.O=C(O)C(F)(F)F.[B].[H-].[Na+].
What is the InChIKey of CID 167691752?
The InChIKey is GFTKLMBIDGQXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H80O8.C56H80O4.C53H74O7.C7H16O.C6H12N4.C2HF3O2.C2H6O.B.Na.H/c1-5-9-13-17-21-25-65-57-49-29-45(41-61)30-50(57)38-52-32-47(43-63)34-54(59(52)67-27-23-19-15-11-7-3)40-56-36-48(44-64)35-55(60(56)68-28-24-20-16-12-8-4)39-53-33-46(42-62)31-51(37-49)58(53)66-26-22-18-14-10-6-2;1-5-9-13-17-21-37-57-53-45-29-25-30-46(53)42-48-32-27-34-50(55(48)59-39-23-19-15-11-7-3)44-52-36-28-35-51(56(52)60-40-24-20-16-12-8-4)43-49-33-26-31-47(41-45)54(49)58-38-22-18-14-10-6-2;1-4-7-10-13-16-19-58-51-45-25-39-22-40(24-41(23-39)35-54)26-46-28-43(37-56)30-48(52(46)59-20-17-14-11-8-5-2)34-50-32-44(38-57)31-49(33-47(51)29-42(27-45)36-55)53(50)60-21-18-15-12-9-6-3;1-2-3-4-5-6-7-8;1-7-2-9-4-8(1)5-10(3-7)6-9;3-2(4,5)1(6)7;1-2-3;;;/h29-36,41-44H,5-28,37-40H2,1-4H3;25-36H,5-24,37-44H2,1-4H3;22-24,27-32,54-57H,4-21,25-26,33-38H2,1-3H3;8H,2-7H2,1H3;1-6H2;(H,6,7);3H,2H2,1H3;;;/q;;;;;;;;+1;-1.
What are the key properties of CID 167691752?
CID 167691752 has a molecular weight of 3021.01 g/mol, XLogP of 40.45, 90 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167691752 is sourced from PubChem (CID 167691752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).