CID 158537258

C273H221FIr4N14Pt2-8 — CID 158537258

IUPAC—
SMILESCC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2cc3c(cc21)-c1ccccc1C3(c1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1)c1ccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)cc1.Cc1cc(-c2ccc(N(c3[c-]c(-c4ccccn4)ccc3)c3[c-]c(-c4ccccn4)ccc3)cc2)c(C)cc1CCCCCc1cc(C)c(-c2cc[c-]c(-c3ccccn3)c2)cc1C.Cc1ccc(C)c(-c2cc[c-]c(-c3ccccn3)c2)c1.Cc1ccc(C)c(-c2cc[c-]c(-c3ccccn3)c2)c1.Cc1ccc(C)c(-c2cc[c-]c(-c3ccccn3)c2)c1.[Ir].[Ir].[Ir].[Ir].[Pt+2].[Pt+2].[c-]1ccc(-c2ccc(C3(c4ccc(-c5ccc(N(c6[c-]c(-c7ccccn7)ccc6)c6[c-]c(-c7ccccn7)ccc6)cc5)cc4)c4ccccc4-c4ccccc43)cc2)cc1-c1ccccn1
InChIInChI=1S/C74H68N2.C64H41N4.C60H51N4.3C19H16N.C18H13FN.4Ir.2Pt/c1-3-5-7-9-11-20-45-73(46-21-12-10-8-6-4-2)67-33-17-15-31-63(67)65-52-70-66(51-69(65)73)64-32-16-18-34-68(64)74(70,60-40-36-53(37-41-60)56-26-23-28-58(49-56)71-35-19-22-47-75-71)61-42-38-54(39-43-61)57-27-24-29-59(50-57)72-62-30-14-13-25-55(62)44-48-76-72;1-3-22-59-57(20-1)58-21-2-4-23-60(58)64(59,53-35-29-47(30-36-53)48-14-11-15-49(42-48)61-24-5-8-39-65-61)52-33-27-45(28-34-52)46-31-37-54(38-32-46)68(55-18-12-16-50(43-55)62-25-6-9-40-66-62)56-19-13-17-51(44-56)63-26-7-10-41-67-63;1-42-37-56(44(3)35-47(42)17-6-5-7-18-48-36-45(4)57(38-43(48)2)49-19-14-20-50(39-49)58-25-8-11-32-61-58)46-28-30-53(31-29-46)64(54-23-15-21-51(40-54)59-26-9-12-33-62-59)55-24-16-22-52(41-55)60-27-10-13-34-63-60;3*1-14-9-10-15(2)18(12-14)16-6-5-7-17(13-16)19-8-3-4-11-20-19;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;;;;;;/h13-19,22-27,30-44,47-52H,3-12,20-21,45-46H2,1-2H3;1-14,16-42H;8-16,19,21-39H,5-7,17-18H2,1-4H3;3*3-6,8-13H,1-2H3;3-5,7-10H,1-2H3;;;;;;/q-2;2*-3;4*-1;;;;;2*+2
InChIKeyYHSDKVNGZCIFHG-UHFFFAOYSA-N
MW4875.89 g/mol
LogP69.70
Rot. Bonds50

About CID 158537258

CID 158537258 (PubChem CID 158537258) has the molecular formula C273H221FIr4N14Pt2-8 and a molecular weight of 4875.89 g/mol.

Molecular Properties

Compound NameCID 158537258
PubChem CID158537258
Molecular FormulaC273H221FIr4N14Pt2-8
Molecular Weight4875.89 g/mol
Exact Mass4875.56
IUPAC Name—
SMILESCC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2cc3c(cc21)-c1ccccc1C3(c1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1)c1ccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)cc1.Cc1cc(-c2ccc(N(c3[c-]c(-c4ccccn4)ccc3)c3[c-]c(-c4ccccn4)ccc3)cc2)c(C)cc1CCCCCc1cc(C)c(-c2cc[c-]c(-c3ccccn3)c2)cc1C.Cc1ccc(C)c(-c2cc[c-]c(-c3ccccn3)c2)c1.Cc1ccc(C)c(-c2cc[c-]c(-c3ccccn3)c2)c1.Cc1ccc(C)c(-c2cc[c-]c(-c3ccccn3)c2)c1.[Ir].[Ir].[Ir].[Ir].[Pt+2].[Pt+2].[c-]1ccc(-c2ccc(C3(c4ccc(-c5ccc(N(c6[c-]c(-c7ccccn7)ccc6)c6[c-]c(-c7ccccn7)ccc6)cc5)cc4)c4ccccc4-c4ccccc43)cc2)cc1-c1ccccn1
InChIInChI=1S/C74H68N2.C64H41N4.C60H51N4.3C19H16N.C18H13FN.4Ir.2Pt/c1-3-5-7-9-11-20-45-73(46-21-12-10-8-6-4-2)67-33-17-15-31-63(67)65-52-70-66(51-69(65)73)64-32-16-18-34-68(64)74(70,60-40-36-53(37-41-60)56-26-23-28-58(49-56)71-35-19-22-47-75-71)61-42-38-54(39-43-61)57-27-24-29-59(50-57)72-62-30-14-13-25-55(62)44-48-76-72;1-3-22-59-57(20-1)58-21-2-4-23-60(58)64(59,53-35-29-47(30-36-53)48-14-11-15-49(42-48)61-24-5-8-39-65-61)52-33-27-45(28-34-52)46-31-37-54(38-32-46)68(55-18-12-16-50(43-55)62-25-6-9-40-66-62)56-19-13-17-51(44-56)63-26-7-10-41-67-63;1-42-37-56(44(3)35-47(42)17-6-5-7-18-48-36-45(4)57(38-43(48)2)49-19-14-20-50(39-49)58-25-8-11-32-61-58)46-28-30-53(31-29-46)64(54-23-15-21-51(40-54)59-26-9-12-33-62-59)55-24-16-22-52(41-55)60-27-10-13-34-63-60;3*1-14-9-10-15(2)18(12-14)16-6-5-7-17(13-16)19-8-3-4-11-20-19;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;;;;;;/h13-19,22-27,30-44,47-52H,3-12,20-21,45-46H2,1-2H3;1-14,16-42H;8-16,19,21-39H,5-7,17-18H2,1-4H3;3*3-6,8-13H,1-2H3;3-5,7-10H,1-2H3;;;;;;/q-2;2*-3;4*-1;;;;;2*+2
InChIKeyYHSDKVNGZCIFHG-UHFFFAOYSA-N
XLogP69.70
TPSA161.16 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds50
Heavy Atoms294
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004875.89
LogP ≤ 569.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of CID 158537258?
The IUPAC name of CID 158537258 (CID 158537258) is not available.
What is the SMILES notation for CID 158537258?
The canonical SMILES for CID 158537258 is CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2cc3c(cc21)-c1ccccc1C3(c1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1)c1ccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)cc1.Cc1cc(-c2ccc(N(c3[c-]c(-c4ccccn4)ccc3)c3[c-]c(-c4ccccn4)ccc3)cc2)c(C)cc1CCCCCc1cc(C)c(-c2cc[c-]c(-c3ccccn3)c2)cc1C.Cc1ccc(C)c(-c2cc[c-]c(-c3ccccn3)c2)c1.Cc1ccc(C)c(-c2cc[c-]c(-c3ccccn3)c2)c1.Cc1ccc(C)c(-c2cc[c-]c(-c3ccccn3)c2)c1.[Ir].[Ir].[Ir].[Ir].[Pt+2].[Pt+2].[c-]1ccc(-c2ccc(C3(c4ccc(-c5ccc(N(c6[c-]c(-c7ccccn7)ccc6)c6[c-]c(-c7ccccn7)ccc6)cc5)cc4)c4ccccc4-c4ccccc43)cc2)cc1-c1ccccn1.
What is the InChIKey of CID 158537258?
The InChIKey is YHSDKVNGZCIFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H68N2.C64H41N4.C60H51N4.3C19H16N.C18H13FN.4Ir.2Pt/c1-3-5-7-9-11-20-45-73(46-21-12-10-8-6-4-2)67-33-17-15-31-63(67)65-52-70-66(51-69(65)73)64-32-16-18-34-68(64)74(70,60-40-36-53(37-41-60)56-26-23-28-58(49-56)71-35-19-22-47-75-71)61-42-38-54(39-43-61)57-27-24-29-59(50-57)72-62-30-14-13-25-55(62)44-48-76-72;1-3-22-59-57(20-1)58-21-2-4-23-60(58)64(59,53-35-29-47(30-36-53)48-14-11-15-49(42-48)61-24-5-8-39-65-61)52-33-27-45(28-34-52)46-31-37-54(38-32-46)68(55-18-12-16-50(43-55)62-25-6-9-40-66-62)56-19-13-17-51(44-56)63-26-7-10-41-67-63;1-42-37-56(44(3)35-47(42)17-6-5-7-18-48-36-45(4)57(38-43(48)2)49-19-14-20-50(39-49)58-25-8-11-32-61-58)46-28-30-53(31-29-46)64(54-23-15-21-51(40-54)59-26-9-12-33-62-59)55-24-16-22-52(41-55)60-27-10-13-34-63-60;3*1-14-9-10-15(2)18(12-14)16-6-5-7-17(13-16)19-8-3-4-11-20-19;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;;;;;;/h13-19,22-27,30-44,47-52H,3-12,20-21,45-46H2,1-2H3;1-14,16-42H;8-16,19,21-39H,5-7,17-18H2,1-4H3;3*3-6,8-13H,1-2H3;3-5,7-10H,1-2H3;;;;;;/q-2;2*-3;4*-1;;;;;2*+2.
What are the key properties of CID 158537258?
CID 158537258 has a molecular weight of 4875.89 g/mol, XLogP of 69.70, 50 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158537258 is sourced from PubChem (CID 158537258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).