CID 161427043

C142H149F3N8O20SSi4 — CID 161427043

About CID 161427043

CID 161427043 (PubChem CID 161427043) has the molecular formula C142H149F3N8O20SSi4 and a molecular weight of 2489.19 g/mol.

Molecular Properties

• Compound Name: CID 161427043
• PubChem CID: 161427043
• Molecular Formula: C142H149F3N8O20SSi4
• Molecular Weight: 2489.19 g/mol
• Exact Mass: 2486.96
• IUPAC Name: —
• SMILES: Cc1cc(C(=O)[O-])c(C2=C3C=CC(=[N+]4CCC4)C=C3[Si]3(CCCCC3)c3cc(N4CCC4)ccc32)cc1C(=O)O.Cc1cc2c(cc1C(=O)NCCN1C(=O)C=CC1=O)C1(OC2=O)c2ccc(N3CCC3)cc2[Si]2(CCCCC2)c2cc(N3CCC3)ccc21.Cc1cc2c(cc1C(=O)OC(C)(C)C)C1(OC2=O)c2ccc(N3CCC3)cc2[Si]2(CCCCC2)c2cc(N3CCC3)ccc21.Cc1ccc2c(c1)[Si]1(CCCCC1)c1cc(OS(=O)(=O)C(F)(F)F)ccc1C21OC(=O)c2cc(C)c(C(=O)OC(C)(C)C)cc21
• InChI: InChI=1S/C39H40N4O5Si.C37H42N2O4Si.C33H33F3O7SSi.C33H34N2O4Si/c1-25-21-29-32(24-28(25)37(46)40-13-18-43-35(44)11-12-36(43)45)39(48-38(29)47)30-9-7-26(41-14-5-15-41)22-33(30)49(19-3-2-4-20-49)34-23-27(8-10-31(34)39)42-16-6-17-42;1-24-20-28-31(23-27(24)34(40)42-36(2,3)4)37(43-35(28)41)29-12-10-25(38-14-8-15-38)21-32(29)44(18-6-5-7-19-44)33-22-26(11-13-30(33)37)39-16-9-17-39;1-19-9-11-24-27(15-19)45(13-7-6-8-14-45)28-17-21(43-44(39,40)33(34,35)36)10-12-25(28)32(24)26-18-22(29(37)41-31(3,4)5)20(2)16-23(26)30(38)42-32;1-21-17-28(33(38)39)27(20-26(21)32(36)37)31-24-9-7-22(34-11-5-12-34)18-29(24)40(15-3-2-4-16-40)30-19-23(8-10-25(30)31)35-13-6-14-35/h7-12,21-24H,2-6,13-20H2,1H3,(H,40,46);10-13,20-23H,5-9,14-19H2,1-4H3;9-12,15-18H,6-8,13-14H2,1-5H3;7-10,17-20H,2-6,11-16H2,1H3,(H-,36,37,38,39)
• InChIKey: VXMNQBRCTHOVLH-UHFFFAOYSA-N
• XLogP: 19.31
• TPSA: 337.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2489.19
LogP ≤ 5	19.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 161427043?

The IUPAC name of CID 161427043 (CID 161427043) is not available.

What is the SMILES notation for CID 161427043?

The canonical SMILES for CID 161427043 is Cc1cc(C(=O)[O-])c(C2=C3C=CC(=[N+]4CCC4)C=C3[Si]3(CCCCC3)c3cc(N4CCC4)ccc32)cc1C(=O)O.Cc1cc2c(cc1C(=O)NCCN1C(=O)C=CC1=O)C1(OC2=O)c2ccc(N3CCC3)cc2[Si]2(CCCCC2)c2cc(N3CCC3)ccc21.Cc1cc2c(cc1C(=O)OC(C)(C)C)C1(OC2=O)c2ccc(N3CCC3)cc2[Si]2(CCCCC2)c2cc(N3CCC3)ccc21.Cc1ccc2c(c1)[Si]1(CCCCC1)c1cc(OS(=O)(=O)C(F)(F)F)ccc1C21OC(=O)c2cc(C)c(C(=O)OC(C)(C)C)cc21.

What is the InChIKey of CID 161427043?

The InChIKey is VXMNQBRCTHOVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N4O5Si.C37H42N2O4Si.C33H33F3O7SSi.C33H34N2O4Si/c1-25-21-29-32(24-28(25)37(46)40-13-18-43-35(44)11-12-36(43)45)39(48-38(29)47)30-9-7-26(41-14-5-15-41)22-33(30)49(19-3-2-4-20-49)34-23-27(8-10-31(34)39)42-16-6-17-42;1-24-20-28-31(23-27(24)34(40)42-36(2,3)4)37(43-35(28)41)29-12-10-25(38-14-8-15-38)21-32(29)44(18-6-5-7-19-44)33-22-26(11-13-30(33)37)39-16-9-17-39;1-19-9-11-24-27(15-19)45(13-7-6-8-14-45)28-17-21(43-44(39,40)33(34,35)36)10-12-25(28)32(24)26-18-22(29(37)41-31(3,4)5)20(2)16-23(26)30(38)42-32;1-21-17-28(33(38)39)27(20-26(21)32(36)37)31-24-9-7-22(34-11-5-12-34)18-29(24)40(15-3-2-4-16-40)30-19-23(8-10-25(30)31)35-13-6-14-35/h7-12,21-24H,2-6,13-20H2,1H3,(H,40,46);10-13,20-23H,5-9,14-19H2,1-4H3;9-12,15-18H,6-8,13-14H2,1-5H3;7-10,17-20H,2-6,11-16H2,1H3,(H-,36,37,38,39).

What are the key properties of CID 161427043?

CID 161427043 has a molecular weight of 2489.19 g/mol, XLogP of 19.31, 16 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161427043 is sourced from PubChem (CID 161427043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).