CID 163660707

C190H130N18O4Pd4S2Si2 — CID 163660707

IUPAC—
SMILESCn1c(-c2[c-]c(Oc3[c-]c4c(cc3)C(C)(C)c3cc5c(cc3N4c3ccccn3)c3ccccc3n5-c3ccccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(Oc3[c-]c4c(cc3)C(C)(C)c3cc5c6ccccc6n(-c6ccccc6)c5cc3N4c3ccccn3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(Oc3[c-]c4c(cc3)c3cc5c(cc3n4-c3ccccn3)Sc3ccccc3[Si]5(c3ccccc3)c3ccccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(Oc3[c-]c4c(cc3)c3cc5c(cc3n4-c3ccccn3)[Si](c3ccccc3)(c3ccccc3)c3ccccc3S5)ccc2)nc2ccccc21.[Pd+2].[Pd+2].[Pd+2].[Pd+2]
InChIInChI=1S/2C49H32N4OSSi.2C46H33N5O.4Pd/c1-52-41-22-9-8-21-40(41)51-49(52)33-15-14-16-34(29-33)54-35-26-27-38-39-31-47-45(32-43(39)53(42(38)30-35)48-25-12-13-28-50-48)55-44-23-10-11-24-46(44)56(47,36-17-4-2-5-18-36)37-19-6-3-7-20-37;1-52-41-22-9-8-21-40(41)51-49(52)33-15-14-16-34(29-33)54-35-26-27-38-39-31-45-47(32-43(39)53(42(38)30-35)48-25-12-13-28-50-48)56(36-17-4-2-5-18-36,37-19-6-3-7-20-37)46-24-11-10-23-44(46)55-45;1-46(2)36-24-23-33(52-32-17-13-14-30(26-32)45-48-38-19-8-10-21-40(38)49(45)3)27-42(36)51(44-22-11-12-25-47-44)43-28-35-34-18-7-9-20-39(34)50(41(35)29-37(43)46)31-15-5-4-6-16-31;1-46(2)36-24-23-33(52-32-17-13-14-30(26-32)45-48-38-19-8-10-21-40(38)49(45)3)27-42(36)51(44-22-11-12-25-47-44)43-29-41-35(28-37(43)46)34-18-7-9-20-39(34)50(41)31-15-5-4-6-16-31;;;;/h2*2-28,31-32H,1H3;2*4-25,28-29H,1-3H3;;;;/q4*-2;4*+2
InChIKeyWEYMMCKZKUXKEU-UHFFFAOYSA-N
MW3275.24 g/mol
LogP40.39
Rot. Bonds22

About CID 163660707

CID 163660707 (PubChem CID 163660707) has the molecular formula C190H130N18O4Pd4S2Si2 and a molecular weight of 3275.24 g/mol.

Molecular Properties

Compound NameCID 163660707
PubChem CID163660707
Molecular FormulaC190H130N18O4Pd4S2Si2
Molecular Weight3275.24 g/mol
Exact Mass3270.56
IUPAC Name—
SMILESCn1c(-c2[c-]c(Oc3[c-]c4c(cc3)C(C)(C)c3cc5c(cc3N4c3ccccn3)c3ccccc3n5-c3ccccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(Oc3[c-]c4c(cc3)C(C)(C)c3cc5c6ccccc6n(-c6ccccc6)c5cc3N4c3ccccn3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(Oc3[c-]c4c(cc3)c3cc5c(cc3n4-c3ccccn3)Sc3ccccc3[Si]5(c3ccccc3)c3ccccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(Oc3[c-]c4c(cc3)c3cc5c(cc3n4-c3ccccn3)[Si](c3ccccc3)(c3ccccc3)c3ccccc3S5)ccc2)nc2ccccc21.[Pd+2].[Pd+2].[Pd+2].[Pd+2]
InChIInChI=1S/2C49H32N4OSSi.2C46H33N5O.4Pd/c1-52-41-22-9-8-21-40(41)51-49(52)33-15-14-16-34(29-33)54-35-26-27-38-39-31-47-45(32-43(39)53(42(38)30-35)48-25-12-13-28-50-48)55-44-23-10-11-24-46(44)56(47,36-17-4-2-5-18-36)37-19-6-3-7-20-37;1-52-41-22-9-8-21-40(41)51-49(52)33-15-14-16-34(29-33)54-35-26-27-38-39-31-45-47(32-43(39)53(42(38)30-35)48-25-12-13-28-50-48)56(36-17-4-2-5-18-36,37-19-6-3-7-20-37)46-24-11-10-23-44(46)55-45;1-46(2)36-24-23-33(52-32-17-13-14-30(26-32)45-48-38-19-8-10-21-40(38)49(45)3)27-42(36)51(44-22-11-12-25-47-44)43-28-35-34-18-7-9-20-39(34)50(41(35)29-37(43)46)31-15-5-4-6-16-31;1-46(2)36-24-23-33(52-32-17-13-14-30(26-32)45-48-38-19-8-10-21-40(38)49(45)3)27-42(36)51(44-22-11-12-25-47-44)43-29-41-35(28-37(43)46)34-18-7-9-20-39(34)50(41)31-15-5-4-6-16-31;;;;/h2*2-28,31-32H,1H3;2*4-25,28-29H,1-3H3;;;;/q4*-2;4*+2
InChIKeyWEYMMCKZKUXKEU-UHFFFAOYSA-N
XLogP40.39
TPSA185.96 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms220
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003275.24
LogP ≤ 540.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163660707?
The IUPAC name of CID 163660707 (CID 163660707) is not available.
What is the SMILES notation for CID 163660707?
The canonical SMILES for CID 163660707 is Cn1c(-c2[c-]c(Oc3[c-]c4c(cc3)C(C)(C)c3cc5c(cc3N4c3ccccn3)c3ccccc3n5-c3ccccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(Oc3[c-]c4c(cc3)C(C)(C)c3cc5c6ccccc6n(-c6ccccc6)c5cc3N4c3ccccn3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(Oc3[c-]c4c(cc3)c3cc5c(cc3n4-c3ccccn3)Sc3ccccc3[Si]5(c3ccccc3)c3ccccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(Oc3[c-]c4c(cc3)c3cc5c(cc3n4-c3ccccn3)[Si](c3ccccc3)(c3ccccc3)c3ccccc3S5)ccc2)nc2ccccc21.[Pd+2].[Pd+2].[Pd+2].[Pd+2].
What is the InChIKey of CID 163660707?
The InChIKey is WEYMMCKZKUXKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C49H32N4OSSi.2C46H33N5O.4Pd/c1-52-41-22-9-8-21-40(41)51-49(52)33-15-14-16-34(29-33)54-35-26-27-38-39-31-47-45(32-43(39)53(42(38)30-35)48-25-12-13-28-50-48)55-44-23-10-11-24-46(44)56(47,36-17-4-2-5-18-36)37-19-6-3-7-20-37;1-52-41-22-9-8-21-40(41)51-49(52)33-15-14-16-34(29-33)54-35-26-27-38-39-31-45-47(32-43(39)53(42(38)30-35)48-25-12-13-28-50-48)56(36-17-4-2-5-18-36,37-19-6-3-7-20-37)46-24-11-10-23-44(46)55-45;1-46(2)36-24-23-33(52-32-17-13-14-30(26-32)45-48-38-19-8-10-21-40(38)49(45)3)27-42(36)51(44-22-11-12-25-47-44)43-28-35-34-18-7-9-20-39(34)50(41(35)29-37(43)46)31-15-5-4-6-16-31;1-46(2)36-24-23-33(52-32-17-13-14-30(26-32)45-48-38-19-8-10-21-40(38)49(45)3)27-42(36)51(44-22-11-12-25-47-44)43-29-41-35(28-37(43)46)34-18-7-9-20-39(34)50(41)31-15-5-4-6-16-31;;;;/h2*2-28,31-32H,1H3;2*4-25,28-29H,1-3H3;;;;/q4*-2;4*+2.
What are the key properties of CID 163660707?
CID 163660707 has a molecular weight of 3275.24 g/mol, XLogP of 40.39, 22 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163660707 is sourced from PubChem (CID 163660707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).