CID 158871592

C125H184B2BrF3N16NaO23STi — CID 158871592

IUPAC—
SMILESC1CNCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(-c3cnn(C4CCOCC4)c3)ccn12)N1CCCCC1.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CC1(C)OB(c2cnn(C3CCOCC3)c2)OC1(C)C.CCOC(=O)c1cc2c(-c3cnn(C4CCOCC4)c3)ccn2c(C(C)=O)c1C.CCOC(=O)c1cc2c(Br)ccn2c(C(C)=O)c1C.CCOS(=O)(=O)C(F)(F)F.Cc1c(C(=O)OC(C)C)cc2c(-c3cnn(C4CCOCC4)c3)ccn2c1C(C)N1CCCCC1.[B].[H-].[Na+].[Ti]
InChIInChI=1S/C28H38N4O3.C28H36N4O3.C22H25N3O4.C14H23BN2O3.C14H14BrNO3.C4H10N2.C3H5F3O3S.4C3H8O.B.Na.Ti.H/c2*1-19(2)35-28(33)25-16-26-24(22-17-29-32(18-22)23-9-14-34-15-10-23)8-13-31(26)27(20(25)3)21(4)30-11-6-5-7-12-30;1-4-29-22(27)19-11-20-18(5-8-24(20)21(14(19)2)15(3)26)16-12-23-25(13-16)17-6-9-28-10-7-17;1-13(2)14(3,4)20-15(19-13)11-9-16-17(10-11)12-5-7-18-8-6-12;1-4-19-14(18)10-7-12-11(15)5-6-16(12)13(8(10)2)9(3)17;1-2-6-4-3-5-1;1-2-9-10(7,8)3(4,5)6;4*1-3(2)4;;;;/h8,13,16-19,21,23H,5-7,9-12,14-15H2,1-4H3;8,13,16-19,23H,4-7,9-12,14-15H2,1-3H3;5,8,11-13,17H,4,6-7,9-10H2,1-3H3;9-10,12H,5-8H2,1-4H3;5-7H,4H2,1-3H3;5-6H,1-4H2;2H2,1H3;4*3-4H,1-2H3;;;;/q;;;;;;;;;;;;+1;;-1
InChIKeyPLSQHYPDPIROQP-UHFFFAOYSA-N
MW2540.38 g/mol
LogP18.16
Rot. Bonds24

About CID 158871592

CID 158871592 (PubChem CID 158871592) has the molecular formula C125H184B2BrF3N16NaO23STi and a molecular weight of 2540.38 g/mol.

Molecular Properties

Compound NameCID 158871592
PubChem CID158871592
Molecular FormulaC125H184B2BrF3N16NaO23STi
Molecular Weight2540.38 g/mol
Exact Mass2538.21
IUPAC Name—
SMILESC1CNCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(-c3cnn(C4CCOCC4)c3)ccn12)N1CCCCC1.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CC1(C)OB(c2cnn(C3CCOCC3)c2)OC1(C)C.CCOC(=O)c1cc2c(-c3cnn(C4CCOCC4)c3)ccn2c(C(C)=O)c1C.CCOC(=O)c1cc2c(Br)ccn2c(C(C)=O)c1C.CCOS(=O)(=O)C(F)(F)F.Cc1c(C(=O)OC(C)C)cc2c(-c3cnn(C4CCOCC4)c3)ccn2c1C(C)N1CCCCC1.[B].[H-].[Na+].[Ti]
InChIInChI=1S/C28H38N4O3.C28H36N4O3.C22H25N3O4.C14H23BN2O3.C14H14BrNO3.C4H10N2.C3H5F3O3S.4C3H8O.B.Na.Ti.H/c2*1-19(2)35-28(33)25-16-26-24(22-17-29-32(18-22)23-9-14-34-15-10-23)8-13-31(26)27(20(25)3)21(4)30-11-6-5-7-12-30;1-4-29-22(27)19-11-20-18(5-8-24(20)21(14(19)2)15(3)26)16-12-23-25(13-16)17-6-9-28-10-7-17;1-13(2)14(3,4)20-15(19-13)11-9-16-17(10-11)12-5-7-18-8-6-12;1-4-19-14(18)10-7-12-11(15)5-6-16(12)13(8(10)2)9(3)17;1-2-6-4-3-5-1;1-2-9-10(7,8)3(4,5)6;4*1-3(2)4;;;;/h8,13,16-19,21,23H,5-7,9-12,14-15H2,1-4H3;8,13,16-19,23H,4-7,9-12,14-15H2,1-3H3;5,8,11-13,17H,4,6-7,9-10H2,1-3H3;9-10,12H,5-8H2,1-4H3;5-7H,4H2,1-3H3;5-6H,1-4H2;2H2,1H3;4*3-4H,1-2H3;;;;/q;;;;;;;;;;;;+1;;-1
InChIKeyPLSQHYPDPIROQP-UHFFFAOYSA-N
XLogP18.16
TPSA438.47 Ų
H-Bond Donors6
H-Bond Acceptors39
Rotatable Bonds24
Heavy Atoms173
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002540.38
LogP ≤ 518.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze CID 158871592 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 158871592?
The IUPAC name of CID 158871592 (CID 158871592) is not available.
What is the SMILES notation for CID 158871592?
The canonical SMILES for CID 158871592 is C1CNCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(-c3cnn(C4CCOCC4)c3)ccn12)N1CCCCC1.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CC1(C)OB(c2cnn(C3CCOCC3)c2)OC1(C)C.CCOC(=O)c1cc2c(-c3cnn(C4CCOCC4)c3)ccn2c(C(C)=O)c1C.CCOC(=O)c1cc2c(Br)ccn2c(C(C)=O)c1C.CCOS(=O)(=O)C(F)(F)F.Cc1c(C(=O)OC(C)C)cc2c(-c3cnn(C4CCOCC4)c3)ccn2c1C(C)N1CCCCC1.[B].[H-].[Na+].[Ti].
What is the InChIKey of CID 158871592?
The InChIKey is PLSQHYPDPIROQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3.C28H36N4O3.C22H25N3O4.C14H23BN2O3.C14H14BrNO3.C4H10N2.C3H5F3O3S.4C3H8O.B.Na.Ti.H/c2*1-19(2)35-28(33)25-16-26-24(22-17-29-32(18-22)23-9-14-34-15-10-23)8-13-31(26)27(20(25)3)21(4)30-11-6-5-7-12-30;1-4-29-22(27)19-11-20-18(5-8-24(20)21(14(19)2)15(3)26)16-12-23-25(13-16)17-6-9-28-10-7-17;1-13(2)14(3,4)20-15(19-13)11-9-16-17(10-11)12-5-7-18-8-6-12;1-4-19-14(18)10-7-12-11(15)5-6-16(12)13(8(10)2)9(3)17;1-2-6-4-3-5-1;1-2-9-10(7,8)3(4,5)6;4*1-3(2)4;;;;/h8,13,16-19,21,23H,5-7,9-12,14-15H2,1-4H3;8,13,16-19,23H,4-7,9-12,14-15H2,1-3H3;5,8,11-13,17H,4,6-7,9-10H2,1-3H3;9-10,12H,5-8H2,1-4H3;5-7H,4H2,1-3H3;5-6H,1-4H2;2H2,1H3;4*3-4H,1-2H3;;;;/q;;;;;;;;;;;;+1;;-1.
What are the key properties of CID 158871592?
CID 158871592 has a molecular weight of 2540.38 g/mol, XLogP of 18.16, 24 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158871592 is sourced from PubChem (CID 158871592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).