CID 160768073

C114H124BF3N4NaO23 — CID 160768073

IUPAC—
SMILESC1N2CN3CN1CN(C2)C3.CCO.COc1c2cc(C=O)cc1Cc1cc(C=O)cc(c1OC)Cc1cc(C=O)cc(c1OC)Cc1cc(C=O)cc(c1OC)C2.COc1c2cc(CO)cc1Cc1cc(CO)cc(c1OC)Cc1cc(CO)cc(c1OC)Cc1cc(CO)cc(c1OC)C2.COc1c2cccc1Cc1cccc(c1OC)Cc1cccc(c1OC)Cc1cccc(c1OC)C2.O=C(O)C(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/C36H40O8.C36H32O8.C32H32O4.C6H12N4.C2HF3O2.C2H6O.B.Na.H/c2*1-41-33-25-5-21(17-37)6-26(33)14-28-8-23(19-39)10-30(35(28)43-3)16-32-12-24(20-40)11-31(36(32)44-4)15-29-9-22(18-38)7-27(13-25)34(29)42-2;1-33-29-21-9-5-10-22(29)18-24-12-7-14-26(31(24)35-3)20-28-16-8-15-27(32(28)36-4)19-25-13-6-11-23(17-21)30(25)34-2;1-7-2-9-4-8(1)5-10(3-7)6-9;3-2(4,5)1(6)7;1-2-3;;;/h5-12,37-40H,13-20H2,1-4H3;5-12,17-20H,13-16H2,1-4H3;5-16H,17-20H2,1-4H3;1-6H2;(H,6,7);3H,2H2,1H3;;;/q;;;;;;;+1;-1
InChIKeyBVRFPCIQQMSSFQ-UHFFFAOYSA-N
MW2009.05 g/mol
LogP12.76
Rot. Bonds20

About CID 160768073

CID 160768073 (PubChem CID 160768073) has the molecular formula C114H124BF3N4NaO23 and a molecular weight of 2009.05 g/mol.

Molecular Properties

Compound NameCID 160768073
PubChem CID160768073
Molecular FormulaC114H124BF3N4NaO23
Molecular Weight2009.05 g/mol
Exact Mass2007.86
IUPAC Name—
SMILESC1N2CN3CN1CN(C2)C3.CCO.COc1c2cc(C=O)cc1Cc1cc(C=O)cc(c1OC)Cc1cc(C=O)cc(c1OC)Cc1cc(C=O)cc(c1OC)C2.COc1c2cc(CO)cc1Cc1cc(CO)cc(c1OC)Cc1cc(CO)cc(c1OC)Cc1cc(CO)cc(c1OC)C2.COc1c2cccc1Cc1cccc(c1OC)Cc1cccc(c1OC)Cc1cccc(c1OC)C2.O=C(O)C(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/C36H40O8.C36H32O8.C32H32O4.C6H12N4.C2HF3O2.C2H6O.B.Na.H/c2*1-41-33-25-5-21(17-37)6-26(33)14-28-8-23(19-39)10-30(35(28)43-3)16-32-12-24(20-40)11-31(36(32)44-4)15-29-9-22(18-38)7-27(13-25)34(29)42-2;1-33-29-21-9-5-10-22(29)18-24-12-7-14-26(31(24)35-3)20-28-16-8-15-27(32(28)36-4)19-25-13-6-11-23(17-21)30(25)34-2;1-7-2-9-4-8(1)5-10(3-7)6-9;3-2(4,5)1(6)7;1-2-3;;;/h5-12,37-40H,13-20H2,1-4H3;5-12,17-20H,13-16H2,1-4H3;5-16H,17-20H2,1-4H3;1-6H2;(H,6,7);3H,2H2,1H3;;;/q;;;;;;;+1;-1
InChIKeyBVRFPCIQQMSSFQ-UHFFFAOYSA-N
XLogP12.76
TPSA330.45 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds20
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002009.05
LogP ≤ 512.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160768073?
The IUPAC name of CID 160768073 (CID 160768073) is not available.
What is the SMILES notation for CID 160768073?
The canonical SMILES for CID 160768073 is C1N2CN3CN1CN(C2)C3.CCO.COc1c2cc(C=O)cc1Cc1cc(C=O)cc(c1OC)Cc1cc(C=O)cc(c1OC)Cc1cc(C=O)cc(c1OC)C2.COc1c2cc(CO)cc1Cc1cc(CO)cc(c1OC)Cc1cc(CO)cc(c1OC)Cc1cc(CO)cc(c1OC)C2.COc1c2cccc1Cc1cccc(c1OC)Cc1cccc(c1OC)Cc1cccc(c1OC)C2.O=C(O)C(F)(F)F.[B].[H-].[Na+].
What is the InChIKey of CID 160768073?
The InChIKey is BVRFPCIQQMSSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40O8.C36H32O8.C32H32O4.C6H12N4.C2HF3O2.C2H6O.B.Na.H/c2*1-41-33-25-5-21(17-37)6-26(33)14-28-8-23(19-39)10-30(35(28)43-3)16-32-12-24(20-40)11-31(36(32)44-4)15-29-9-22(18-38)7-27(13-25)34(29)42-2;1-33-29-21-9-5-10-22(29)18-24-12-7-14-26(31(24)35-3)20-28-16-8-15-27(32(28)36-4)19-25-13-6-11-23(17-21)30(25)34-2;1-7-2-9-4-8(1)5-10(3-7)6-9;3-2(4,5)1(6)7;1-2-3;;;/h5-12,37-40H,13-20H2,1-4H3;5-12,17-20H,13-16H2,1-4H3;5-16H,17-20H2,1-4H3;1-6H2;(H,6,7);3H,2H2,1H3;;;/q;;;;;;;+1;-1.
What are the key properties of CID 160768073?
CID 160768073 has a molecular weight of 2009.05 g/mol, XLogP of 12.76, 20 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160768073 is sourced from PubChem (CID 160768073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).