CID 163913758

C338H193N31O5Pd4Pt — CID 163913758

About CID 163913758

CID 163913758 (PubChem CID 163913758) has the molecular formula C338H193N31O5Pd4Pt and a molecular weight of 5389.23 g/mol.

Molecular Properties

• Compound Name: CID 163913758
• PubChem CID: 163913758
• Molecular Formula: C338H193N31O5Pd4Pt
• Molecular Weight: 5389.23 g/mol
• Exact Mass: 5383.16
• IUPAC Name: —
• SMILES: CC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c5c(cc4)c4ccc6c(c7ccccc7n6-c6ccccc6)c4n4c6ccccc6nc54)ccc3c3cccc1c32.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2c4c(c5ccccc5n4-c4ccccc4)c4c(c5ccccc5n4-c4ccccc4)c2n2c4ccccc4nc32)ccc2c1c1nc3ccccc3n1c1c2c2c(c3ccccc3n2-c2ccccc2)c2c1c1ccccc1n2-c1ccccc1.[c-]1c(Oc2[c-]c3c(cc2)c2c4c(c5ccccc5n4-c4ccccc4)c4c(c5ccccc5n4-c4ccccc4)c2n2c4ccccc4nc32)ccc2c1c1nc3ccccc3n1c1c2c2c(c3ccccc3n2-c2ccccc2)c2c1c1ccccc1n2-c1ccccc1.[c-]1c(Oc2[c-]c3c(cc2)c2c4c(c5ccccc5n4-c4ccccc4)c4c(c5ccccc5n4-c4ccccc4)c2n2c4ccccc4nc32)cccc1-c1ccccn1.[c-]1c(Oc2[c-]c3c(cc2)c2cccc4c2n3-c2ncccc2C4(c2ccccc2)c2ccccc2)ccc2c1c1nc3ccccc3n1c1c2ccc2c1c1ccccc1n2-c1ccccc1
• InChI: InChI=1S/2C86H48N8O.C61H35N5O.C54H31N5O.C51H31N5O.4Pd.Pt/c2*1-5-25-51(26-6-1)89-67-39-19-13-33-59(67)75-79(89)73-57-47-45-55(49-63(57)85-87-65-37-17-23-43-71(65)93(85)83(73)77-61-35-15-21-41-69(61)91(81(75)77)53-29-9-3-10-30-53)95-56-46-48-58-64(50-56)86-88-66-38-18-24-44-72(66)94(86)84-74(58)80-76(60-34-14-20-40-68(60)90(80)52-27-7-2-8-28-52)82-78(84)62-36-16-22-42-70(62)92(82)54-31-11-4-12-32-54;1-4-16-38(17-5-1)61(39-18-6-2-7-19-39)49-24-14-23-45-44-32-30-42(37-55(44)66(57(45)49)60-50(61)25-15-35-62-60)67-41-29-31-43-46-33-34-54-56(47-22-10-12-27-52(47)64(54)40-20-8-3-9-21-40)58(46)65-53-28-13-11-26-51(53)63-59(65)48(43)36-41;1-3-17-35(18-4-1)57-45-26-10-7-22-40(45)49-51(57)48-39-30-29-38(60-37-21-15-16-34(32-37)43-24-13-14-31-55-43)33-42(39)54-56-44-25-9-12-28-47(44)59(54)53(48)50-41-23-8-11-27-46(41)58(52(49)50)36-19-5-2-6-20-36;1-51(2)39-16-10-15-35-34-24-22-32(29-45(34)56(47(35)39)50-40(51)17-11-27-52-50)57-31-21-23-33-36-25-26-44-46(37-14-6-8-19-42(37)54(44)30-12-4-3-5-13-30)48(36)55-43-20-9-7-18-41(43)53-49(55)38(33)28-31;;;;;/h2*1-48H;1-35H;1-31H;3-27H,1-2H3;;;;;/q5*-2;5*+2
• InChIKey: ONUBVEJYCZCPSQ-UHFFFAOYSA-N
• XLogP: 83.68
• TPSA: 274.94 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 25
• Heavy Atoms: 379
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5389.23
LogP ≤ 5	83.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of CID 163913758?

The IUPAC name of CID 163913758 (CID 163913758) is not available.

What is the SMILES notation for CID 163913758?

The canonical SMILES for CID 163913758 is CC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c5c(cc4)c4ccc6c(c7ccccc7n6-c6ccccc6)c4n4c6ccccc6nc54)ccc3c3cccc1c32.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2c4c(c5ccccc5n4-c4ccccc4)c4c(c5ccccc5n4-c4ccccc4)c2n2c4ccccc4nc32)ccc2c1c1nc3ccccc3n1c1c2c2c(c3ccccc3n2-c2ccccc2)c2c1c1ccccc1n2-c1ccccc1.[c-]1c(Oc2[c-]c3c(cc2)c2c4c(c5ccccc5n4-c4ccccc4)c4c(c5ccccc5n4-c4ccccc4)c2n2c4ccccc4nc32)ccc2c1c1nc3ccccc3n1c1c2c2c(c3ccccc3n2-c2ccccc2)c2c1c1ccccc1n2-c1ccccc1.[c-]1c(Oc2[c-]c3c(cc2)c2c4c(c5ccccc5n4-c4ccccc4)c4c(c5ccccc5n4-c4ccccc4)c2n2c4ccccc4nc32)cccc1-c1ccccn1.[c-]1c(Oc2[c-]c3c(cc2)c2cccc4c2n3-c2ncccc2C4(c2ccccc2)c2ccccc2)ccc2c1c1nc3ccccc3n1c1c2ccc2c1c1ccccc1n2-c1ccccc1.

What is the InChIKey of CID 163913758?

The InChIKey is ONUBVEJYCZCPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C86H48N8O.C61H35N5O.C54H31N5O.C51H31N5O.4Pd.Pt/c2*1-5-25-51(26-6-1)89-67-39-19-13-33-59(67)75-79(89)73-57-47-45-55(49-63(57)85-87-65-37-17-23-43-71(65)93(85)83(73)77-61-35-15-21-41-69(61)91(81(75)77)53-29-9-3-10-30-53)95-56-46-48-58-64(50-56)86-88-66-38-18-24-44-72(66)94(86)84-74(58)80-76(60-34-14-20-40-68(60)90(80)52-27-7-2-8-28-52)82-78(84)62-36-16-22-42-70(62)92(82)54-31-11-4-12-32-54;1-4-16-38(17-5-1)61(39-18-6-2-7-19-39)49-24-14-23-45-44-32-30-42(37-55(44)66(57(45)49)60-50(61)25-15-35-62-60)67-41-29-31-43-46-33-34-54-56(47-22-10-12-27-52(47)64(54)40-20-8-3-9-21-40)58(46)65-53-28-13-11-26-51(53)63-59(65)48(43)36-41;1-3-17-35(18-4-1)57-45-26-10-7-22-40(45)49-51(57)48-39-30-29-38(60-37-21-15-16-34(32-37)43-24-13-14-31-55-43)33-42(39)54-56-44-25-9-12-28-47(44)59(54)53(48)50-41-23-8-11-27-46(41)58(52(49)50)36-19-5-2-6-20-36;1-51(2)39-16-10-15-35-34-24-22-32(29-45(34)56(47(35)39)50-40(51)17-11-27-52-50)57-31-21-23-33-36-25-26-44-46(37-14-6-8-19-42(37)54(44)30-12-4-3-5-13-30)48(36)55-43-20-9-7-18-41(43)53-49(55)38(33)28-31;;;;;/h2*1-48H;1-35H;1-31H;3-27H,1-2H3;;;;;/q5*-2;5*+2.

What are the key properties of CID 163913758?

CID 163913758 has a molecular weight of 5389.23 g/mol, XLogP of 83.68, 25 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163913758 is sourced from PubChem (CID 163913758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).