CID 163897245

C252H167BrN24O4Pd — CID 163897245

IUPAC—
SMILESCC1(C)c2ccc(Oc3[c-]c4c(cc3)c3c5c(c6ccccc6n5-c5ccccc5)c5c(c6ccccc6n5-c5ccccc5)c3n3c5ccccc5nc43)[c-]c2N(c2ccccn2)c2ccccc21.CC1(C)c2ccccc2N(c2ccccn2)c2cc(Br)ccc21.CC1(C)c2ccccc2N(c2ccccn2)c2cc(Oc3ccc4c(c3)c3nc5ccccc5n3c3c4c4c(c5ccccc5n4-c4ccccc4)c4c3c3ccccc3n4-c3ccccc3)ccc21.CC1(C)c2ccccc2N(c2ccccn2)c2cc(Oc3ccc4c(c3)c3nc5ccccc5n3c3c4c4c(c5ccccc5n4-c4ccccc4)c4c3c3ccccc3n4-c3ccccc3)ccc21.Oc1ccc2c(c1)c1nc3ccccc3n1c1c2c2c(c3ccccc3n2-c2ccccc2)c2c1c1ccccc1n2-c1ccccc1.[Pd+2]
InChIInChI=1S/2C63H42N6O.C63H40N6O.C43H26N4O.C20H17BrN2.Pd/c3*1-63(2)47-25-11-15-29-52(47)68(55-31-17-18-36-64-55)54-38-42(33-35-48(54)63)70-41-32-34-43-46(37-41)62-65-49-26-12-16-30-53(49)69(62)61-56(43)59-57(44-23-9-13-27-50(44)66(59)39-19-5-3-6-20-39)60-58(61)45-24-10-14-28-51(45)67(60)40-21-7-4-8-22-40;48-28-23-24-29-32(25-28)43-44-33-19-9-12-22-36(33)47(43)42-37(29)40-38(30-17-7-10-20-34(30)45(40)26-13-3-1-4-14-26)41-39(42)31-18-8-11-21-35(31)46(41)27-15-5-2-6-16-27;1-20(2)15-7-3-4-8-17(15)23(19-9-5-6-12-22-19)18-13-14(21)10-11-16(18)20;/h2*3-38H,1-2H3;3-36H,1-2H3;1-25,48H;3-13H,1-2H3;/q;;-2;;;+2
InChIKeyZEJPDBNJGYKJHE-UHFFFAOYSA-N
MW3781.60 g/mol
LogP65.10
Rot. Bonds18

About CID 163897245

CID 163897245 (PubChem CID 163897245) has the molecular formula C252H167BrN24O4Pd and a molecular weight of 3781.60 g/mol.

Molecular Properties

Compound NameCID 163897245
PubChem CID163897245
Molecular FormulaC252H167BrN24O4Pd
Molecular Weight3781.60 g/mol
Exact Mass3777.18
IUPAC Name—
SMILESCC1(C)c2ccc(Oc3[c-]c4c(cc3)c3c5c(c6ccccc6n5-c5ccccc5)c5c(c6ccccc6n5-c5ccccc5)c3n3c5ccccc5nc43)[c-]c2N(c2ccccn2)c2ccccc21.CC1(C)c2ccccc2N(c2ccccn2)c2cc(Br)ccc21.CC1(C)c2ccccc2N(c2ccccn2)c2cc(Oc3ccc4c(c3)c3nc5ccccc5n3c3c4c4c(c5ccccc5n4-c4ccccc4)c4c3c3ccccc3n4-c3ccccc3)ccc21.CC1(C)c2ccccc2N(c2ccccn2)c2cc(Oc3ccc4c(c3)c3nc5ccccc5n3c3c4c4c(c5ccccc5n4-c4ccccc4)c4c3c3ccccc3n4-c3ccccc3)ccc21.Oc1ccc2c(c1)c1nc3ccccc3n1c1c2c2c(c3ccccc3n2-c2ccccc2)c2c1c1ccccc1n2-c1ccccc1.[Pd+2]
InChIInChI=1S/2C63H42N6O.C63H40N6O.C43H26N4O.C20H17BrN2.Pd/c3*1-63(2)47-25-11-15-29-52(47)68(55-31-17-18-36-64-55)54-38-42(33-35-48(54)63)70-41-32-34-43-46(37-41)62-65-49-26-12-16-30-53(49)69(62)61-56(43)59-57(44-23-9-13-27-50(44)66(59)39-19-5-3-6-20-39)60-58(61)45-24-10-14-28-51(45)67(60)40-21-7-4-8-22-40;48-28-23-24-29-32(25-28)43-44-33-19-9-12-22-36(33)47(43)42-37(29)40-38(30-17-7-10-20-34(30)45(40)26-13-3-1-4-14-26)41-39(42)31-18-8-11-21-35(31)46(41)27-15-5-2-6-16-27;1-20(2)15-7-3-4-8-17(15)23(19-9-5-6-12-22-19)18-13-14(21)10-11-16(18)20;/h2*3-38H,1-2H3;3-36H,1-2H3;1-25,48H;3-13H,1-2H3;/q;;-2;;;+2
InChIKeyZEJPDBNJGYKJHE-UHFFFAOYSA-N
XLogP65.10
TPSA221.08 Ų
H-Bond Donors1
H-Bond Acceptors28
Rotatable Bonds18
Heavy Atoms282
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003781.60
LogP ≤ 565.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163897245?
The IUPAC name of CID 163897245 (CID 163897245) is not available.
What is the SMILES notation for CID 163897245?
The canonical SMILES for CID 163897245 is CC1(C)c2ccc(Oc3[c-]c4c(cc3)c3c5c(c6ccccc6n5-c5ccccc5)c5c(c6ccccc6n5-c5ccccc5)c3n3c5ccccc5nc43)[c-]c2N(c2ccccn2)c2ccccc21.CC1(C)c2ccccc2N(c2ccccn2)c2cc(Br)ccc21.CC1(C)c2ccccc2N(c2ccccn2)c2cc(Oc3ccc4c(c3)c3nc5ccccc5n3c3c4c4c(c5ccccc5n4-c4ccccc4)c4c3c3ccccc3n4-c3ccccc3)ccc21.CC1(C)c2ccccc2N(c2ccccn2)c2cc(Oc3ccc4c(c3)c3nc5ccccc5n3c3c4c4c(c5ccccc5n4-c4ccccc4)c4c3c3ccccc3n4-c3ccccc3)ccc21.Oc1ccc2c(c1)c1nc3ccccc3n1c1c2c2c(c3ccccc3n2-c2ccccc2)c2c1c1ccccc1n2-c1ccccc1.[Pd+2].
What is the InChIKey of CID 163897245?
The InChIKey is ZEJPDBNJGYKJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C63H42N6O.C63H40N6O.C43H26N4O.C20H17BrN2.Pd/c3*1-63(2)47-25-11-15-29-52(47)68(55-31-17-18-36-64-55)54-38-42(33-35-48(54)63)70-41-32-34-43-46(37-41)62-65-49-26-12-16-30-53(49)69(62)61-56(43)59-57(44-23-9-13-27-50(44)66(59)39-19-5-3-6-20-39)60-58(61)45-24-10-14-28-51(45)67(60)40-21-7-4-8-22-40;48-28-23-24-29-32(25-28)43-44-33-19-9-12-22-36(33)47(43)42-37(29)40-38(30-17-7-10-20-34(30)45(40)26-13-3-1-4-14-26)41-39(42)31-18-8-11-21-35(31)46(41)27-15-5-2-6-16-27;1-20(2)15-7-3-4-8-17(15)23(19-9-5-6-12-22-19)18-13-14(21)10-11-16(18)20;/h2*3-38H,1-2H3;3-36H,1-2H3;1-25,48H;3-13H,1-2H3;/q;;-2;;;+2.
What are the key properties of CID 163897245?
CID 163897245 has a molecular weight of 3781.60 g/mol, XLogP of 65.10, 18 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163897245 is sourced from PubChem (CID 163897245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).