CID 160933020

C138H142F3N8O20SSi4+ — CID 160933020

IUPAC—
SMILESCC(C)(C)OC(=O)c1ccc2c(c1)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)c2ccc(C(=O)OC(C)(C)C)cc21.O=C(NCCN1C(=O)C=CC1=O)c1ccc2c(c1)C1(OC2=O)c2ccc(N3CCC3)cc2[Si]2(CCCCC2)c2cc(N3CCC3)ccc21.O=C(O)c1ccc(C(=O)O)c(C2=C3C=CC(=[N+]4CCC4)C=C3[Si]3(CCCCC3)c3cc(N4CCC4)ccc32)c1
InChIInChI=1S/C38H38N4O5Si.C36H40N2O4Si.C32H31F3O7SSi.C32H32N2O4Si/c43-34-12-13-35(44)42(34)19-14-39-36(45)25-6-9-28-31(22-25)38(47-37(28)46)29-10-7-26(40-15-4-16-40)23-32(29)48(20-2-1-3-21-48)33-24-27(8-11-30(33)38)41-17-5-18-41;1-35(2,3)41-33(39)24-9-12-27-30(21-24)36(42-34(27)40)28-13-10-25(37-15-7-16-37)22-31(28)43(19-5-4-6-20-43)32-23-26(11-14-29(32)36)38-17-8-18-38;1-19-8-12-23-26(16-19)44(14-6-5-7-15-44)27-18-21(42-43(38,39)32(33,34)35)10-13-24(27)31(23)25-17-20(28(36)40-30(2,3)4)9-11-22(25)29(37)41-31;35-31(36)21-6-9-24(32(37)38)27(18-21)30-25-10-7-22(33-12-4-13-33)19-28(25)39(16-2-1-3-17-39)29-20-23(8-11-26(29)30)34-14-5-15-34/h6-13,22-24H,1-5,14-21H2,(H,39,45);9-14,21-23H,4-8,15-20H2,1-3H3;8-13,16-18H,5-7,14-15H2,1-4H3;6-11,18-20H,1-5,12-17H2,(H-,35,36,37,38)/p+1
InChIKeySTMWCYMVPPPBCQ-UHFFFAOYSA-O
MW2434.09 g/mol
LogP19.41
Rot. Bonds16

About CID 160933020

CID 160933020 (PubChem CID 160933020) has the molecular formula C138H142F3N8O20SSi4+ and a molecular weight of 2434.09 g/mol.

Molecular Properties

Compound NameCID 160933020
PubChem CID160933020
Molecular FormulaC138H142F3N8O20SSi4+
Molecular Weight2434.09 g/mol
Exact Mass2431.91
IUPAC Name—
SMILESCC(C)(C)OC(=O)c1ccc2c(c1)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)c2ccc(C(=O)OC(C)(C)C)cc21.O=C(NCCN1C(=O)C=CC1=O)c1ccc2c(c1)C1(OC2=O)c2ccc(N3CCC3)cc2[Si]2(CCCCC2)c2cc(N3CCC3)ccc21.O=C(O)c1ccc(C(=O)O)c(C2=C3C=CC(=[N+]4CCC4)C=C3[Si]3(CCCCC3)c3cc(N4CCC4)ccc32)c1
InChIInChI=1S/C38H38N4O5Si.C36H40N2O4Si.C32H31F3O7SSi.C32H32N2O4Si/c43-34-12-13-35(44)42(34)19-14-39-36(45)25-6-9-28-31(22-25)38(47-37(28)46)29-10-7-26(40-15-4-16-40)23-32(29)48(20-2-1-3-21-48)33-24-27(8-11-30(33)38)41-17-5-18-41;1-35(2,3)41-33(39)24-9-12-27-30(21-24)36(42-34(27)40)28-13-10-25(37-15-7-16-37)22-31(28)43(19-5-4-6-20-43)32-23-26(11-14-29(32)36)38-17-8-18-38;1-19-8-12-23-26(16-19)44(14-6-5-7-15-44)27-18-21(42-43(38,39)32(33,34)35)10-13-24(27)31(23)25-17-20(28(36)40-30(2,3)4)9-11-22(25)29(37)41-31;35-31(36)21-6-9-24(32(37)38)27(18-21)30-25-10-7-22(33-12-4-13-33)19-28(25)39(16-2-1-3-17-39)29-20-23(8-11-26(29)30)34-14-5-15-34/h6-13,22-24H,1-5,14-21H2,(H,39,45);9-14,21-23H,4-8,15-20H2,1-3H3;8-13,16-18H,5-7,14-15H2,1-4H3;6-11,18-20H,1-5,12-17H2,(H-,35,36,37,38)/p+1
InChIKeySTMWCYMVPPPBCQ-UHFFFAOYSA-O
XLogP19.41
TPSA335.16 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002434.09
LogP ≤ 519.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

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'}

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Frequently Asked Questions

What is the IUPAC name of CID 160933020?
The IUPAC name of CID 160933020 (CID 160933020) is not available.
What is the SMILES notation for CID 160933020?
The canonical SMILES for CID 160933020 is CC(C)(C)OC(=O)c1ccc2c(c1)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)c2ccc(C(=O)OC(C)(C)C)cc21.O=C(NCCN1C(=O)C=CC1=O)c1ccc2c(c1)C1(OC2=O)c2ccc(N3CCC3)cc2[Si]2(CCCCC2)c2cc(N3CCC3)ccc21.O=C(O)c1ccc(C(=O)O)c(C2=C3C=CC(=[N+]4CCC4)C=C3[Si]3(CCCCC3)c3cc(N4CCC4)ccc32)c1.
What is the InChIKey of CID 160933020?
The InChIKey is STMWCYMVPPPBCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H38N4O5Si.C36H40N2O4Si.C32H31F3O7SSi.C32H32N2O4Si/c43-34-12-13-35(44)42(34)19-14-39-36(45)25-6-9-28-31(22-25)38(47-37(28)46)29-10-7-26(40-15-4-16-40)23-32(29)48(20-2-1-3-21-48)33-24-27(8-11-30(33)38)41-17-5-18-41;1-35(2,3)41-33(39)24-9-12-27-30(21-24)36(42-34(27)40)28-13-10-25(37-15-7-16-37)22-31(28)43(19-5-4-6-20-43)32-23-26(11-14-29(32)36)38-17-8-18-38;1-19-8-12-23-26(16-19)44(14-6-5-7-15-44)27-18-21(42-43(38,39)32(33,34)35)10-13-24(27)31(23)25-17-20(28(36)40-30(2,3)4)9-11-22(25)29(37)41-31;35-31(36)21-6-9-24(32(37)38)27(18-21)30-25-10-7-22(33-12-4-13-33)19-28(25)39(16-2-1-3-17-39)29-20-23(8-11-26(29)30)34-14-5-15-34/h6-13,22-24H,1-5,14-21H2,(H,39,45);9-14,21-23H,4-8,15-20H2,1-3H3;8-13,16-18H,5-7,14-15H2,1-4H3;6-11,18-20H,1-5,12-17H2,(H-,35,36,37,38)/p+1.
What are the key properties of CID 160933020?
CID 160933020 has a molecular weight of 2434.09 g/mol, XLogP of 19.41, 16 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160933020 is sourced from PubChem (CID 160933020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).