CID 157143291

C150H196BF3N4NaO23 — CID 157143291

IUPAC—
SMILESC1N2CN3CN1CN(C2)C3.CCCCOc1c2cc(C=O)cc1Cc1cc(C=O)cc(c1OCCCC)Cc1cc(C=O)cc(c1OCCCC)Cc1cc(C=O)cc(c1OCCCC)C2.CCCCOc1c2cc(CO)cc1Cc1cc(CO)cc(c1OCCCC)Cc1cc(CO)cc(c1OCCCC)Cc1cc(CO)cc(c1OCCCC)C2.CCCCOc1c2cccc1Cc1cccc(c1OCCCC)Cc1cccc(c1OCCCC)Cc1cccc(c1OCCCC)C2.CCO.O=C(O)C(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/C48H64O8.C48H56O8.C44H56O4.C6H12N4.C2HF3O2.C2H6O.B.Na.H/c2*1-5-9-13-53-45-37-17-33(29-49)18-38(45)26-40-20-35(31-51)22-42(47(40)55-15-11-7-3)28-44-24-36(32-52)23-43(48(44)56-16-12-8-4)27-41-21-34(30-50)19-39(25-37)46(41)54-14-10-6-2;1-5-9-25-45-41-33-17-13-18-34(41)30-36-20-15-22-38(43(36)47-27-11-7-3)32-40-24-16-23-39(44(40)48-28-12-8-4)31-37-21-14-19-35(29-33)42(37)46-26-10-6-2;1-7-2-9-4-8(1)5-10(3-7)6-9;3-2(4,5)1(6)7;1-2-3;;;/h17-24,49-52H,5-16,25-32H2,1-4H3;17-24,29-32H,5-16,25-28H2,1-4H3;13-24H,5-12,25-32H2,1-4H3;1-6H2;(H,6,7);3H,2H2,1H3;;;/q;;;;;;;+1;-1
InChIKeyPUJCLDWVIDRGNF-UHFFFAOYSA-N
MW2514.02 g/mol
LogP26.80
Rot. Bonds56

About CID 157143291

CID 157143291 (PubChem CID 157143291) has the molecular formula C150H196BF3N4NaO23 and a molecular weight of 2514.02 g/mol.

Molecular Properties

Compound NameCID 157143291
PubChem CID157143291
Molecular FormulaC150H196BF3N4NaO23
Molecular Weight2514.02 g/mol
Exact Mass2512.42
IUPAC Name—
SMILESC1N2CN3CN1CN(C2)C3.CCCCOc1c2cc(C=O)cc1Cc1cc(C=O)cc(c1OCCCC)Cc1cc(C=O)cc(c1OCCCC)Cc1cc(C=O)cc(c1OCCCC)C2.CCCCOc1c2cc(CO)cc1Cc1cc(CO)cc(c1OCCCC)Cc1cc(CO)cc(c1OCCCC)Cc1cc(CO)cc(c1OCCCC)C2.CCCCOc1c2cccc1Cc1cccc(c1OCCCC)Cc1cccc(c1OCCCC)Cc1cccc(c1OCCCC)C2.CCO.O=C(O)C(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/C48H64O8.C48H56O8.C44H56O4.C6H12N4.C2HF3O2.C2H6O.B.Na.H/c2*1-5-9-13-53-45-37-17-33(29-49)18-38(45)26-40-20-35(31-51)22-42(47(40)55-15-11-7-3)28-44-24-36(32-52)23-43(48(44)56-16-12-8-4)27-41-21-34(30-50)19-39(25-37)46(41)54-14-10-6-2;1-5-9-25-45-41-33-17-13-18-34(41)30-36-20-15-22-38(43(36)47-27-11-7-3)32-40-24-16-23-39(44(40)48-28-12-8-4)31-37-21-14-19-35(29-33)42(37)46-26-10-6-2;1-7-2-9-4-8(1)5-10(3-7)6-9;3-2(4,5)1(6)7;1-2-3;;;/h17-24,49-52H,5-16,25-32H2,1-4H3;17-24,29-32H,5-16,25-28H2,1-4H3;13-24H,5-12,25-32H2,1-4H3;1-6H2;(H,6,7);3H,2H2,1H3;;;/q;;;;;;;+1;-1
InChIKeyPUJCLDWVIDRGNF-UHFFFAOYSA-N
XLogP26.80
TPSA330.45 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds56
Heavy Atoms182
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002514.02
LogP ≤ 526.80
H-Bond Donors ≤ 56
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 157143291?
The IUPAC name of CID 157143291 (CID 157143291) is not available.
What is the SMILES notation for CID 157143291?
The canonical SMILES for CID 157143291 is C1N2CN3CN1CN(C2)C3.CCCCOc1c2cc(C=O)cc1Cc1cc(C=O)cc(c1OCCCC)Cc1cc(C=O)cc(c1OCCCC)Cc1cc(C=O)cc(c1OCCCC)C2.CCCCOc1c2cc(CO)cc1Cc1cc(CO)cc(c1OCCCC)Cc1cc(CO)cc(c1OCCCC)Cc1cc(CO)cc(c1OCCCC)C2.CCCCOc1c2cccc1Cc1cccc(c1OCCCC)Cc1cccc(c1OCCCC)Cc1cccc(c1OCCCC)C2.CCO.O=C(O)C(F)(F)F.[B].[H-].[Na+].
What is the InChIKey of CID 157143291?
The InChIKey is PUJCLDWVIDRGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64O8.C48H56O8.C44H56O4.C6H12N4.C2HF3O2.C2H6O.B.Na.H/c2*1-5-9-13-53-45-37-17-33(29-49)18-38(45)26-40-20-35(31-51)22-42(47(40)55-15-11-7-3)28-44-24-36(32-52)23-43(48(44)56-16-12-8-4)27-41-21-34(30-50)19-39(25-37)46(41)54-14-10-6-2;1-5-9-25-45-41-33-17-13-18-34(41)30-36-20-15-22-38(43(36)47-27-11-7-3)32-40-24-16-23-39(44(40)48-28-12-8-4)31-37-21-14-19-35(29-33)42(37)46-26-10-6-2;1-7-2-9-4-8(1)5-10(3-7)6-9;3-2(4,5)1(6)7;1-2-3;;;/h17-24,49-52H,5-16,25-32H2,1-4H3;17-24,29-32H,5-16,25-28H2,1-4H3;13-24H,5-12,25-32H2,1-4H3;1-6H2;(H,6,7);3H,2H2,1H3;;;/q;;;;;;;+1;-1.
What are the key properties of CID 157143291?
CID 157143291 has a molecular weight of 2514.02 g/mol, XLogP of 26.80, 56 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157143291 is sourced from PubChem (CID 157143291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).