CID 157452943

C429H338Ir3N31O36Pt3S-9 — CID 157452943

IUPAC—
SMILESCc1cnc2cc1OCCOCCOCCOc1ccc(cc1)-c1ccc3ccc4ccc(nc4c3n1)-c1ccc(cc1)OCCOCCOCCOc1cc[c-]c-2c1.[Ir].[Ir].[Ir].[Pt+2].[Pt+2].[Pt].[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2[c-]cccn2)cccc1-c1ncccc1N1CCOCCOCCOc2ccc(cc2)-c2ccc3ccc4ccc(nc4c3n2)-c2ccc(cc2)OCCOCCOCC1.[c-]1ccc(N2CCOCCOCCOc3ccc(cc3)-c3ccc4ccc5ccc(nc5c4n3)-c3ccc(cc3)OCCOCCOCC2)cc1-c1cc2c(cn1)sc1ccccc12.[c-]1ccc2cc1-c1cc(ccn1)OCCOc1ccc(cc1)-c1cccc(c1)-c1ccc(cc1)-c1ccc3ccc4ccc(nc4c3n1)-c1ccc(cc1)-c1cccc(c1)-c1ccc(cc1)-c1ccc(cc1)OCCO2.[c-]1ccccc1-c1cccc(N(c2ccccc2)c2cc3cc(n2)-c2[c-]ccc(c2)OCCOc2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc4ccc5ccc(nc5c4n2)-c2ccc(cc2)-c2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)OCCO3)n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-n1c2[c-]c3c(cc2c2ccccc21)c1ccccc1n3-c1cccc(Oc2cc(N3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)-c4ccc(cc4)OCCOCCOCC3)ccn2)n1
InChIInChI=1S/C92H63N5O4.C70H57N7O7.C69H48N3O4.C64H53N6O7.C53H47N4O6S.C48H46N3O8.3C11H8N.3Ir.3Pt/c1-3-10-72(11-4-1)85-18-9-19-89(93-85)97(80-15-5-2-6-16-80)90-61-84-60-88(94-90)79-14-8-17-83(59-79)100-56-54-98-81-48-42-69(43-49-81)66-26-24-63(25-27-66)62-20-22-64(23-21-62)67-32-36-73(37-33-67)86-52-46-75-40-41-76-47-53-87(96-92(76)91(75)95-86)74-38-34-68(35-39-74)65-28-30-70(31-29-65)77-12-7-13-78(58-77)71-44-50-82(51-45-71)99-55-57-101-84;1-2-9-52(10-3-1)76-62-13-6-4-11-56(62)58-46-59-57-12-5-7-14-63(57)77(65(59)47-64(58)76)66-15-8-16-67(74-66)84-68-45-53(31-32-71-68)75-33-35-78-37-39-80-41-43-82-54-25-19-48(20-26-54)60-29-23-50-17-18-51-24-30-61(73-70(51)69(50)72-60)49-21-27-55(28-22-49)83-44-42-81-40-38-79-36-34-75;1-4-56-42-57(5-1)49-14-18-52(19-15-49)65-34-28-54-22-23-55-29-35-66(72-69(55)68(54)71-65)53-20-16-50(17-21-53)58-6-2-7-59(43-58)51-26-32-62(33-27-51)74-39-41-76-64-36-37-70-67(45-64)60-8-3-9-63(44-60)75-40-38-73-61-30-24-47(25-31-61)46-10-12-48(56)13-11-46;1-2-10-58-54(9-1)55-26-25-53(44-60(55)70(58)61-12-3-4-29-65-61)77-52-8-5-7-49(43-52)62-59(11-6-30-66-62)69-31-33-71-35-37-73-39-41-75-50-21-15-45(16-22-50)56-27-19-47-13-14-48-20-28-57(68-64(48)63(47)67-56)46-17-23-51(24-18-46)76-42-40-74-38-36-72-34-32-69;1-2-7-50-45(6-1)46-35-49(54-36-51(46)64-50)41-4-3-5-42(34-41)57-22-24-58-26-28-60-30-32-62-43-16-10-37(11-17-43)47-20-14-39-8-9-40-15-21-48(56-53(40)52(39)55-47)38-12-18-44(19-13-38)63-33-31-61-29-27-59-25-23-57;1-34-33-49-45-32-46(34)59-30-26-55-22-21-53-24-28-57-41-15-9-36(10-16-41)44-18-12-38-6-5-37-11-17-43(50-47(37)48(38)51-44)35-7-13-40(14-8-35)56-27-23-52-19-20-54-25-29-58-42-4-2-3-39(45)31-42;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;/h1-10,12-13,15-53,58-61H,54-57H2;1-9,11-32,45-46H,33-44H2;1-7,9-37,42-45H,38-41H2;1-11,13-30H,31-42H2;1-3,5-21,34-36H,22-33H2;2,4-18,31-33H,19-30H2,1H3;3*1-6,8-9H;;;;;;/q2*-2;-1;-3;5*-1;;;;;2*+2
InChIKeyFHWOIYLJZFYZLZ-UHFFFAOYSA-N
MW7697.56 g/mol
LogP92.04
Rot. Bonds19

About CID 157452943

CID 157452943 (PubChem CID 157452943) has the molecular formula C429H338Ir3N31O36Pt3S-9 and a molecular weight of 7697.56 g/mol.

Molecular Properties

Compound NameCID 157452943
PubChem CID157452943
Molecular FormulaC429H338Ir3N31O36Pt3S-9
Molecular Weight7697.56 g/mol
Exact Mass7694.32
IUPAC Name—
SMILESCc1cnc2cc1OCCOCCOCCOc1ccc(cc1)-c1ccc3ccc4ccc(nc4c3n1)-c1ccc(cc1)OCCOCCOCCOc1cc[c-]c-2c1.[Ir].[Ir].[Ir].[Pt+2].[Pt+2].[Pt].[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2[c-]cccn2)cccc1-c1ncccc1N1CCOCCOCCOc2ccc(cc2)-c2ccc3ccc4ccc(nc4c3n2)-c2ccc(cc2)OCCOCCOCC1.[c-]1ccc(N2CCOCCOCCOc3ccc(cc3)-c3ccc4ccc5ccc(nc5c4n3)-c3ccc(cc3)OCCOCCOCC2)cc1-c1cc2c(cn1)sc1ccccc12.[c-]1ccc2cc1-c1cc(ccn1)OCCOc1ccc(cc1)-c1cccc(c1)-c1ccc(cc1)-c1ccc3ccc4ccc(nc4c3n1)-c1ccc(cc1)-c1cccc(c1)-c1ccc(cc1)-c1ccc(cc1)OCCO2.[c-]1ccccc1-c1cccc(N(c2ccccc2)c2cc3cc(n2)-c2[c-]ccc(c2)OCCOc2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc4ccc5ccc(nc5c4n2)-c2ccc(cc2)-c2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)OCCO3)n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-n1c2[c-]c3c(cc2c2ccccc21)c1ccccc1n3-c1cccc(Oc2cc(N3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)-c4ccc(cc4)OCCOCCOCC3)ccn2)n1
InChIInChI=1S/C92H63N5O4.C70H57N7O7.C69H48N3O4.C64H53N6O7.C53H47N4O6S.C48H46N3O8.3C11H8N.3Ir.3Pt/c1-3-10-72(11-4-1)85-18-9-19-89(93-85)97(80-15-5-2-6-16-80)90-61-84-60-88(94-90)79-14-8-17-83(59-79)100-56-54-98-81-48-42-69(43-49-81)66-26-24-63(25-27-66)62-20-22-64(23-21-62)67-32-36-73(37-33-67)86-52-46-75-40-41-76-47-53-87(96-92(76)91(75)95-86)74-38-34-68(35-39-74)65-28-30-70(31-29-65)77-12-7-13-78(58-77)71-44-50-82(51-45-71)99-55-57-101-84;1-2-9-52(10-3-1)76-62-13-6-4-11-56(62)58-46-59-57-12-5-7-14-63(57)77(65(59)47-64(58)76)66-15-8-16-67(74-66)84-68-45-53(31-32-71-68)75-33-35-78-37-39-80-41-43-82-54-25-19-48(20-26-54)60-29-23-50-17-18-51-24-30-61(73-70(51)69(50)72-60)49-21-27-55(28-22-49)83-44-42-81-40-38-79-36-34-75;1-4-56-42-57(5-1)49-14-18-52(19-15-49)65-34-28-54-22-23-55-29-35-66(72-69(55)68(54)71-65)53-20-16-50(17-21-53)58-6-2-7-59(43-58)51-26-32-62(33-27-51)74-39-41-76-64-36-37-70-67(45-64)60-8-3-9-63(44-60)75-40-38-73-61-30-24-47(25-31-61)46-10-12-48(56)13-11-46;1-2-10-58-54(9-1)55-26-25-53(44-60(55)70(58)61-12-3-4-29-65-61)77-52-8-5-7-49(43-52)62-59(11-6-30-66-62)69-31-33-71-35-37-73-39-41-75-50-21-15-45(16-22-50)56-27-19-47-13-14-48-20-28-57(68-64(48)63(47)67-56)46-17-23-51(24-18-46)76-42-40-74-38-36-72-34-32-69;1-2-7-50-45(6-1)46-35-49(54-36-51(46)64-50)41-4-3-5-42(34-41)57-22-24-58-26-28-60-30-32-62-43-16-10-37(11-17-43)47-20-14-39-8-9-40-15-21-48(56-53(40)52(39)55-47)38-12-18-44(19-13-38)63-33-31-61-29-27-59-25-23-57;1-34-33-49-45-32-46(34)59-30-26-55-22-21-53-24-28-57-41-15-9-36(10-16-41)44-18-12-38-6-5-37-11-17-43(50-47(37)48(38)51-44)35-7-13-40(14-8-35)56-27-23-52-19-20-54-25-29-58-42-4-2-3-39(45)31-42;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;/h1-10,12-13,15-53,58-61H,54-57H2;1-9,11-32,45-46H,33-44H2;1-7,9-37,42-45H,38-41H2;1-11,13-30H,31-42H2;1-3,5-21,34-36H,22-33H2;2,4-18,31-33H,19-30H2,1H3;3*1-6,8-9H;;;;;;/q2*-2;-1;-3;5*-1;;;;;2*+2
InChIKeyFHWOIYLJZFYZLZ-UHFFFAOYSA-N
XLogP92.04
TPSA669.39 Ų
H-Bond Donors
H-Bond Acceptors68
Rotatable Bonds19
Heavy Atoms503
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5007697.56
LogP ≤ 592.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1068

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Frequently Asked Questions

What is the IUPAC name of CID 157452943?
The IUPAC name of CID 157452943 (CID 157452943) is not available.
What is the SMILES notation for CID 157452943?
The canonical SMILES for CID 157452943 is Cc1cnc2cc1OCCOCCOCCOc1ccc(cc1)-c1ccc3ccc4ccc(nc4c3n1)-c1ccc(cc1)OCCOCCOCCOc1cc[c-]c-2c1.[Ir].[Ir].[Ir].[Pt+2].[Pt+2].[Pt].[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2[c-]cccn2)cccc1-c1ncccc1N1CCOCCOCCOc2ccc(cc2)-c2ccc3ccc4ccc(nc4c3n2)-c2ccc(cc2)OCCOCCOCC1.[c-]1ccc(N2CCOCCOCCOc3ccc(cc3)-c3ccc4ccc5ccc(nc5c4n3)-c3ccc(cc3)OCCOCCOCC2)cc1-c1cc2c(cn1)sc1ccccc12.[c-]1ccc2cc1-c1cc(ccn1)OCCOc1ccc(cc1)-c1cccc(c1)-c1ccc(cc1)-c1ccc3ccc4ccc(nc4c3n1)-c1ccc(cc1)-c1cccc(c1)-c1ccc(cc1)-c1ccc(cc1)OCCO2.[c-]1ccccc1-c1cccc(N(c2ccccc2)c2cc3cc(n2)-c2[c-]ccc(c2)OCCOc2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc4ccc5ccc(nc5c4n2)-c2ccc(cc2)-c2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)OCCO3)n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-n1c2[c-]c3c(cc2c2ccccc21)c1ccccc1n3-c1cccc(Oc2cc(N3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)-c4ccc(cc4)OCCOCCOCC3)ccn2)n1.
What is the InChIKey of CID 157452943?
The InChIKey is FHWOIYLJZFYZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H63N5O4.C70H57N7O7.C69H48N3O4.C64H53N6O7.C53H47N4O6S.C48H46N3O8.3C11H8N.3Ir.3Pt/c1-3-10-72(11-4-1)85-18-9-19-89(93-85)97(80-15-5-2-6-16-80)90-61-84-60-88(94-90)79-14-8-17-83(59-79)100-56-54-98-81-48-42-69(43-49-81)66-26-24-63(25-27-66)62-20-22-64(23-21-62)67-32-36-73(37-33-67)86-52-46-75-40-41-76-47-53-87(96-92(76)91(75)95-86)74-38-34-68(35-39-74)65-28-30-70(31-29-65)77-12-7-13-78(58-77)71-44-50-82(51-45-71)99-55-57-101-84;1-2-9-52(10-3-1)76-62-13-6-4-11-56(62)58-46-59-57-12-5-7-14-63(57)77(65(59)47-64(58)76)66-15-8-16-67(74-66)84-68-45-53(31-32-71-68)75-33-35-78-37-39-80-41-43-82-54-25-19-48(20-26-54)60-29-23-50-17-18-51-24-30-61(73-70(51)69(50)72-60)49-21-27-55(28-22-49)83-44-42-81-40-38-79-36-34-75;1-4-56-42-57(5-1)49-14-18-52(19-15-49)65-34-28-54-22-23-55-29-35-66(72-69(55)68(54)71-65)53-20-16-50(17-21-53)58-6-2-7-59(43-58)51-26-32-62(33-27-51)74-39-41-76-64-36-37-70-67(45-64)60-8-3-9-63(44-60)75-40-38-73-61-30-24-47(25-31-61)46-10-12-48(56)13-11-46;1-2-10-58-54(9-1)55-26-25-53(44-60(55)70(58)61-12-3-4-29-65-61)77-52-8-5-7-49(43-52)62-59(11-6-30-66-62)69-31-33-71-35-37-73-39-41-75-50-21-15-45(16-22-50)56-27-19-47-13-14-48-20-28-57(68-64(48)63(47)67-56)46-17-23-51(24-18-46)76-42-40-74-38-36-72-34-32-69;1-2-7-50-45(6-1)46-35-49(54-36-51(46)64-50)41-4-3-5-42(34-41)57-22-24-58-26-28-60-30-32-62-43-16-10-37(11-17-43)47-20-14-39-8-9-40-15-21-48(56-53(40)52(39)55-47)38-12-18-44(19-13-38)63-33-31-61-29-27-59-25-23-57;1-34-33-49-45-32-46(34)59-30-26-55-22-21-53-24-28-57-41-15-9-36(10-16-41)44-18-12-38-6-5-37-11-17-43(50-47(37)48(38)51-44)35-7-13-40(14-8-35)56-27-23-52-19-20-54-25-29-58-42-4-2-3-39(45)31-42;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;/h1-10,12-13,15-53,58-61H,54-57H2;1-9,11-32,45-46H,33-44H2;1-7,9-37,42-45H,38-41H2;1-11,13-30H,31-42H2;1-3,5-21,34-36H,22-33H2;2,4-18,31-33H,19-30H2,1H3;3*1-6,8-9H;;;;;;/q2*-2;-1;-3;5*-1;;;;;2*+2.
What are the key properties of CID 157452943?
CID 157452943 has a molecular weight of 7697.56 g/mol, XLogP of 92.04, 19 rotatable bonds, 0 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157452943 is sourced from PubChem (CID 157452943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).