CID 161172423

C150H165F3N8O20SSi4 — CID 161172423

IUPAC—
SMILESCC1(C)CN(c2ccc3c(c2)[Si]2(CCCCC2)C2=CC(=[N+]4CC(C)(C)C4)C=CC2=C3c2cc(C(=O)[O-])ccc2C(=O)O)C1.CC1(C)CN(c2ccc3c(c2)[Si]2(CCCCC2)c2cc(N4CC(C)(C)C4)ccc2C32OC(=O)c3ccc(C(=O)NCCN4C(=O)C=CC4=O)cc32)C1.CC1(C)CN(c2ccc3c(c2)[Si]2(CCCCC2)c2cc(N4CC(C)(C)C4)ccc2C32OC(=O)c3ccc(C(=O)OC(C)(C)C)cc32)C1.Cc1ccc2c(c1)[Si]1(CCCCC1)c1cc(OS(=O)(=O)C(F)(F)F)ccc1C21OC(=O)c2ccc(C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C42H46N4O5Si.C40H48N2O4Si.C36H40N2O4Si.C32H31F3O7SSi/c1-40(2)23-44(24-40)28-9-12-31-34(21-28)52(18-6-5-7-19-52)35-22-29(45-25-41(3,4)26-45)10-13-32(35)42(31)33-20-27(8-11-30(33)39(50)51-42)38(49)43-16-17-46-36(47)14-15-37(46)48;1-37(2,3)45-35(43)26-11-14-29-32(19-26)40(46-36(29)44)30-15-12-27(41-22-38(4,5)23-41)20-33(30)47(17-9-8-10-18-47)34-21-28(13-16-31(34)40)42-24-39(6,7)25-42;1-35(2)19-37(20-35)24-9-12-27-30(17-24)43(14-6-5-7-15-43)31-18-25(38-21-36(3,4)22-38)10-13-28(31)32(27)29-16-23(33(39)40)8-11-26(29)34(41)42;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/h8-15,20-22H,5-7,16-19,23-26H2,1-4H3,(H,43,49);11-16,19-21H,8-10,17-18,22-25H2,1-7H3;8-13,16-18H,5-7,14-15,19-22H2,1-4H3,(H-,39,40,41,42);8-13,16-18H,5-7,14-15H2,1-4H3
InChIKeyURJAETCVISRZAV-UHFFFAOYSA-N
MW2601.41 g/mol
LogP21.89
Rot. Bonds16

About CID 161172423

CID 161172423 (PubChem CID 161172423) has the molecular formula C150H165F3N8O20SSi4 and a molecular weight of 2601.41 g/mol.

Molecular Properties

Compound NameCID 161172423
PubChem CID161172423
Molecular FormulaC150H165F3N8O20SSi4
Molecular Weight2601.41 g/mol
Exact Mass2599.09
IUPAC Name—
SMILESCC1(C)CN(c2ccc3c(c2)[Si]2(CCCCC2)C2=CC(=[N+]4CC(C)(C)C4)C=CC2=C3c2cc(C(=O)[O-])ccc2C(=O)O)C1.CC1(C)CN(c2ccc3c(c2)[Si]2(CCCCC2)c2cc(N4CC(C)(C)C4)ccc2C32OC(=O)c3ccc(C(=O)NCCN4C(=O)C=CC4=O)cc32)C1.CC1(C)CN(c2ccc3c(c2)[Si]2(CCCCC2)c2cc(N4CC(C)(C)C4)ccc2C32OC(=O)c3ccc(C(=O)OC(C)(C)C)cc32)C1.Cc1ccc2c(c1)[Si]1(CCCCC1)c1cc(OS(=O)(=O)C(F)(F)F)ccc1C21OC(=O)c2ccc(C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C42H46N4O5Si.C40H48N2O4Si.C36H40N2O4Si.C32H31F3O7SSi/c1-40(2)23-44(24-40)28-9-12-31-34(21-28)52(18-6-5-7-19-52)35-22-29(45-25-41(3,4)26-45)10-13-32(35)42(31)33-20-27(8-11-30(33)39(50)51-42)38(49)43-16-17-46-36(47)14-15-37(46)48;1-37(2,3)45-35(43)26-11-14-29-32(19-26)40(46-36(29)44)30-15-12-27(41-22-38(4,5)23-41)20-33(30)47(17-9-8-10-18-47)34-21-28(13-16-31(34)40)42-24-39(6,7)25-42;1-35(2)19-37(20-35)24-9-12-27-30(17-24)43(14-6-5-7-15-43)31-18-25(38-21-36(3,4)22-38)10-13-28(31)32(27)29-16-23(33(39)40)8-11-26(29)34(41)42;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/h8-15,20-22H,5-7,16-19,23-26H2,1-4H3,(H,43,49);11-16,19-21H,8-10,17-18,22-25H2,1-7H3;8-13,16-18H,5-7,14-15,19-22H2,1-4H3,(H-,39,40,41,42);8-13,16-18H,5-7,14-15H2,1-4H3
InChIKeyURJAETCVISRZAV-UHFFFAOYSA-N
XLogP21.89
TPSA337.99 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms186
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002601.41
LogP ≤ 521.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

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 161172423?
The IUPAC name of CID 161172423 (CID 161172423) is not available.
What is the SMILES notation for CID 161172423?
The canonical SMILES for CID 161172423 is CC1(C)CN(c2ccc3c(c2)[Si]2(CCCCC2)C2=CC(=[N+]4CC(C)(C)C4)C=CC2=C3c2cc(C(=O)[O-])ccc2C(=O)O)C1.CC1(C)CN(c2ccc3c(c2)[Si]2(CCCCC2)c2cc(N4CC(C)(C)C4)ccc2C32OC(=O)c3ccc(C(=O)NCCN4C(=O)C=CC4=O)cc32)C1.CC1(C)CN(c2ccc3c(c2)[Si]2(CCCCC2)c2cc(N4CC(C)(C)C4)ccc2C32OC(=O)c3ccc(C(=O)OC(C)(C)C)cc32)C1.Cc1ccc2c(c1)[Si]1(CCCCC1)c1cc(OS(=O)(=O)C(F)(F)F)ccc1C21OC(=O)c2ccc(C(=O)OC(C)(C)C)cc21.
What is the InChIKey of CID 161172423?
The InChIKey is URJAETCVISRZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N4O5Si.C40H48N2O4Si.C36H40N2O4Si.C32H31F3O7SSi/c1-40(2)23-44(24-40)28-9-12-31-34(21-28)52(18-6-5-7-19-52)35-22-29(45-25-41(3,4)26-45)10-13-32(35)42(31)33-20-27(8-11-30(33)39(50)51-42)38(49)43-16-17-46-36(47)14-15-37(46)48;1-37(2,3)45-35(43)26-11-14-29-32(19-26)40(46-36(29)44)30-15-12-27(41-22-38(4,5)23-41)20-33(30)47(17-9-8-10-18-47)34-21-28(13-16-31(34)40)42-24-39(6,7)25-42;1-35(2)19-37(20-35)24-9-12-27-30(17-24)43(14-6-5-7-15-43)31-18-25(38-21-36(3,4)22-38)10-13-28(31)32(27)29-16-23(33(39)40)8-11-26(29)34(41)42;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/h8-15,20-22H,5-7,16-19,23-26H2,1-4H3,(H,43,49);11-16,19-21H,8-10,17-18,22-25H2,1-7H3;8-13,16-18H,5-7,14-15,19-22H2,1-4H3,(H-,39,40,41,42);8-13,16-18H,5-7,14-15H2,1-4H3.
What are the key properties of CID 161172423?
CID 161172423 has a molecular weight of 2601.41 g/mol, XLogP of 21.89, 16 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161172423 is sourced from PubChem (CID 161172423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).