CID 161240844

C115H122F2N12O15Si3 — CID 161240844

IUPAC—
SMILESCCN(CC)c1ccc2c(c1)[Si]1(CCCCC1)c1cc(N(CC)CC)ccc1C21OC(=O)c2cc(C(F)F)c(C(=O)NCCN3C(=O)C=CC3=O)cc21.CN(C)c1ccc2c(c1)[Si]1(CCCC1)c1cc(N(C)C)ccc1C21OC(=O)c2ccc(C(=O)NCCN3C(=O)C=CC3=O)cc21.Cc1cc2c(cc1C(=O)NCCN1C(=O)C=CC1=O)C1(OC2=O)c2ccc(N3CCC3)cc2[Si]2(CCCCC2)c2cc(N3CCC3)ccc21
InChIInChI=1S/C41H46F2N4O5Si.C39H40N4O5Si.C35H36N4O5Si/c1-5-45(6-2)26-12-14-31-34(22-26)53(20-10-9-11-21-53)35-23-27(46(7-3)8-4)13-15-32(35)41(31)33-25-29(28(38(42)43)24-30(33)40(51)52-41)39(50)44-18-19-47-36(48)16-17-37(47)49;1-25-21-29-32(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;1-37(2)23-8-11-26-29(20-23)45(17-5-6-18-45)30-21-24(38(3)4)9-12-27(30)35(26)28-19-22(7-10-25(28)34(43)44-35)33(42)36-15-16-39-31(40)13-14-32(39)41/h12-17,22-25,38H,5-11,18-21H2,1-4H3,(H,44,50);7-12,21-24H,2-6,13-20H2,1H3,(H,40,46);7-14,19-21H,5-6,15-18H2,1-4H3,(H,36,42)
InChIKeyUZZBGHSYKPIDFS-UHFFFAOYSA-N
MW2034.56 g/mol
LogP11.69
Rot. Bonds23

About CID 161240844

CID 161240844 (PubChem CID 161240844) has the molecular formula C115H122F2N12O15Si3 and a molecular weight of 2034.56 g/mol.

Molecular Properties

Compound NameCID 161240844
PubChem CID161240844
Molecular FormulaC115H122F2N12O15Si3
Molecular Weight2034.56 g/mol
Exact Mass2032.84
IUPAC Name—
SMILESCCN(CC)c1ccc2c(c1)[Si]1(CCCCC1)c1cc(N(CC)CC)ccc1C21OC(=O)c2cc(C(F)F)c(C(=O)NCCN3C(=O)C=CC3=O)cc21.CN(C)c1ccc2c(c1)[Si]1(CCCC1)c1cc(N(C)C)ccc1C21OC(=O)c2ccc(C(=O)NCCN3C(=O)C=CC3=O)cc21.Cc1cc2c(cc1C(=O)NCCN1C(=O)C=CC1=O)C1(OC2=O)c2ccc(N3CCC3)cc2[Si]2(CCCCC2)c2cc(N3CCC3)ccc21
InChIInChI=1S/C41H46F2N4O5Si.C39H40N4O5Si.C35H36N4O5Si/c1-5-45(6-2)26-12-14-31-34(22-26)53(20-10-9-11-21-53)35-23-27(46(7-3)8-4)13-15-32(35)41(31)33-25-29(28(38(42)43)24-30(33)40(51)52-41)39(50)44-18-19-47-36(48)16-17-37(47)49;1-25-21-29-32(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;1-37(2)23-8-11-26-29(20-23)45(17-5-6-18-45)30-21-24(38(3)4)9-12-27(30)35(26)28-19-22(7-10-25(28)34(43)44-35)33(42)36-15-16-39-31(40)13-14-32(39)41/h12-17,22-25,38H,5-11,18-21H2,1-4H3,(H,44,50);7-12,21-24H,2-6,13-20H2,1H3,(H,40,46);7-14,19-21H,5-6,15-18H2,1-4H3,(H,36,42)
InChIKeyUZZBGHSYKPIDFS-UHFFFAOYSA-N
XLogP11.69
TPSA297.78 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002034.56
LogP ≤ 511.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'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 161240844?
The IUPAC name of CID 161240844 (CID 161240844) is not available.
What is the SMILES notation for CID 161240844?
The canonical SMILES for CID 161240844 is CCN(CC)c1ccc2c(c1)[Si]1(CCCCC1)c1cc(N(CC)CC)ccc1C21OC(=O)c2cc(C(F)F)c(C(=O)NCCN3C(=O)C=CC3=O)cc21.CN(C)c1ccc2c(c1)[Si]1(CCCC1)c1cc(N(C)C)ccc1C21OC(=O)c2ccc(C(=O)NCCN3C(=O)C=CC3=O)cc21.Cc1cc2c(cc1C(=O)NCCN1C(=O)C=CC1=O)C1(OC2=O)c2ccc(N3CCC3)cc2[Si]2(CCCCC2)c2cc(N3CCC3)ccc21.
What is the InChIKey of CID 161240844?
The InChIKey is UZZBGHSYKPIDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46F2N4O5Si.C39H40N4O5Si.C35H36N4O5Si/c1-5-45(6-2)26-12-14-31-34(22-26)53(20-10-9-11-21-53)35-23-27(46(7-3)8-4)13-15-32(35)41(31)33-25-29(28(38(42)43)24-30(33)40(51)52-41)39(50)44-18-19-47-36(48)16-17-37(47)49;1-25-21-29-32(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;1-37(2)23-8-11-26-29(20-23)45(17-5-6-18-45)30-21-24(38(3)4)9-12-27(30)35(26)28-19-22(7-10-25(28)34(43)44-35)33(42)36-15-16-39-31(40)13-14-32(39)41/h12-17,22-25,38H,5-11,18-21H2,1-4H3,(H,44,50);7-12,21-24H,2-6,13-20H2,1H3,(H,40,46);7-14,19-21H,5-6,15-18H2,1-4H3,(H,36,42).
What are the key properties of CID 161240844?
CID 161240844 has a molecular weight of 2034.56 g/mol, XLogP of 11.69, 23 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161240844 is sourced from PubChem (CID 161240844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).