CID 167613491

C114H126BF3N4NaO23 — CID 167613491

IUPAC—
SMILESC1N2CN3CN1CN(C2)C3.CCO.CO.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(c1)C2.COc1c2cccc1Cc1cccc(c1OC)Cc1cccc(c1OC)Cc1cccc(c1OC)C2.O=C(O)C(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/C36H32O8.C35H38O7.C32H32O4.C6H12N4.C2HF3O2.C2H6O.CH4O.B.Na.H/c1-41-33-25-5-21(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;1-40-33-27-7-21-4-22(6-23(5-21)17-36)8-28-10-25(19-38)12-30(34(28)41-2)16-32-14-26(20-39)13-31(35(32)42-3)15-29(33)11-24(9-27)18-37;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;1-2;;;/h5-12,17-20H,13-16H2,1-4H3;4-6,9-14,36-39H,7-8,15-20H2,1-3H3;5-16H,17-20H2,1-4H3;1-6H2;(H,6,7);3H,2H2,1H3;2H,1H3;;;/q;;;;;;;;+1;-1
InChIKeyLTYUKWKGRVWKKM-UHFFFAOYSA-N
MW2011.06 g/mol
LogP12.36
Rot. Bonds19

About CID 167613491

CID 167613491 (PubChem CID 167613491) has the molecular formula C114H126BF3N4NaO23 and a molecular weight of 2011.06 g/mol.

Molecular Properties

Compound NameCID 167613491
PubChem CID167613491
Molecular FormulaC114H126BF3N4NaO23
Molecular Weight2011.06 g/mol
Exact Mass2009.88
IUPAC Name—
SMILESC1N2CN3CN1CN(C2)C3.CCO.CO.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(c1)C2.COc1c2cccc1Cc1cccc(c1OC)Cc1cccc(c1OC)Cc1cccc(c1OC)C2.O=C(O)C(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/C36H32O8.C35H38O7.C32H32O4.C6H12N4.C2HF3O2.C2H6O.CH4O.B.Na.H/c1-41-33-25-5-21(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;1-40-33-27-7-21-4-22(6-23(5-21)17-36)8-28-10-25(19-38)12-30(34(28)41-2)16-32-14-26(20-39)13-31(35(32)42-3)15-29(33)11-24(9-27)18-37;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;1-2;;;/h5-12,17-20H,13-16H2,1-4H3;4-6,9-14,36-39H,7-8,15-20H2,1-3H3;5-16H,17-20H2,1-4H3;1-6H2;(H,6,7);3H,2H2,1H3;2H,1H3;;;/q;;;;;;;;+1;-1
InChIKeyLTYUKWKGRVWKKM-UHFFFAOYSA-N
XLogP12.36
TPSA341.45 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds19
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002011.06
LogP ≤ 512.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze CID 167613491 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 167613491?
The IUPAC name of CID 167613491 (CID 167613491) is not available.
What is the SMILES notation for CID 167613491?
The canonical SMILES for CID 167613491 is C1N2CN3CN1CN(C2)C3.CCO.CO.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(c1)C2.COc1c2cccc1Cc1cccc(c1OC)Cc1cccc(c1OC)Cc1cccc(c1OC)C2.O=C(O)C(F)(F)F.[B].[H-].[Na+].
What is the InChIKey of CID 167613491?
The InChIKey is LTYUKWKGRVWKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32O8.C35H38O7.C32H32O4.C6H12N4.C2HF3O2.C2H6O.CH4O.B.Na.H/c1-41-33-25-5-21(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;1-40-33-27-7-21-4-22(6-23(5-21)17-36)8-28-10-25(19-38)12-30(34(28)41-2)16-32-14-26(20-39)13-31(35(32)42-3)15-29(33)11-24(9-27)18-37;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;1-2;;;/h5-12,17-20H,13-16H2,1-4H3;4-6,9-14,36-39H,7-8,15-20H2,1-3H3;5-16H,17-20H2,1-4H3;1-6H2;(H,6,7);3H,2H2,1H3;2H,1H3;;;/q;;;;;;;;+1;-1.
What are the key properties of CID 167613491?
CID 167613491 has a molecular weight of 2011.06 g/mol, XLogP of 12.36, 19 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167613491 is sourced from PubChem (CID 167613491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).