CID 159667988

C287H196Al3IrN10O9S3Zn-2 — CID 159667988

IUPAC—
SMILESCN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4cc(-c5ccccc5)ccc4c3)c2n1.N#Cc1cc(-c2ccc(-c3cccc(-c4ccc(-c5ccccc5)cc4)c3)cc2)cc(-c2cccc(-c3ccc(-c4ccccc4)cc3)c2)c1.O=C(C1=CCC2C(=C1)C1(c3ccccc3-c3ccccc31)c1ccccc12)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.Oc1ccccc1-c1nc2ccccc2s1.[Ir].[Zn].c1ccc(-c2cc(-c3cccc(-c4ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc4)c3)cc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3cccc(-c4ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(O[Al]Oc2ccccc2-c2nc3ccccc3o2)cc1
InChIInChI=1S/C51H32O.C49H33N.C47H31NS.C46H30N2S.C16H12O.C14H12N2.C13H9NO2.C13H9NOS.C12H10O.2C10H9NO.C6H6O.3Al.Ir.Zn/c52-49(31-25-27-39-37-17-5-11-23-45(37)50(47(39)29-31)41-19-7-1-13-33(41)34-14-2-8-20-42(34)50)32-26-28-40-38-18-6-12-24-46(38)51(48(40)30-32)43-21-9-3-15-35(43)36-16-4-10-22-44(36)51;50-34-35-29-48(33-49(30-35)47-16-8-15-46(32-47)41-23-19-39(20-24-41)37-11-5-2-6-12-37)43-27-25-42(26-28-43)45-14-7-13-44(31-45)40-21-17-38(18-22-40)36-9-3-1-4-10-36;1-3-12-34(13-4-1)44-30-40(31-45(48-44)35-14-5-2-6-15-35)38-18-9-16-36(28-38)32-24-26-33(27-25-32)37-17-10-19-39(29-37)41-21-11-22-43-42-20-7-8-23-46(42)49-47(41)43;1-3-12-33(13-4-1)42-30-43(48-46(47-42)34-14-5-2-6-15-34)38-19-10-17-36(29-38)32-26-24-31(25-27-32)35-16-9-18-37(28-35)39-21-11-22-41-40-20-7-8-23-44(40)49-45(39)41;17-16-9-8-14-10-13(6-7-15(14)11-16)12-4-2-1-3-5-12;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;7-6-4-2-1-3-5-6;;;;;/h1-27,29-30,40H,28H2;1-33H;1-31H;1-30H;1-11,17H;2-7,9-11H,1H3;2*1-8,15H;1-9,13H;2*2-6,12H,1H3;1-5,7H;;;;;/q;;;;;-2;;;;;;;3*+2;;/p-6
InChIKeyYEFMBLUQWSYHJA-UHFFFAOYSA-H
MW4363.54 g/mol
LogP74.01
Rot. Bonds38

About CID 159667988

CID 159667988 (PubChem CID 159667988) has the molecular formula C287H196Al3IrN10O9S3Zn-2 and a molecular weight of 4363.54 g/mol.

Molecular Properties

Compound NameCID 159667988
PubChem CID159667988
Molecular FormulaC287H196Al3IrN10O9S3Zn-2
Molecular Weight4363.54 g/mol
Exact Mass4359.27
IUPAC Name—
SMILESCN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4cc(-c5ccccc5)ccc4c3)c2n1.N#Cc1cc(-c2ccc(-c3cccc(-c4ccc(-c5ccccc5)cc4)c3)cc2)cc(-c2cccc(-c3ccc(-c4ccccc4)cc3)c2)c1.O=C(C1=CCC2C(=C1)C1(c3ccccc3-c3ccccc31)c1ccccc12)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.Oc1ccccc1-c1nc2ccccc2s1.[Ir].[Zn].c1ccc(-c2cc(-c3cccc(-c4ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc4)c3)cc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3cccc(-c4ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(O[Al]Oc2ccccc2-c2nc3ccccc3o2)cc1
InChIInChI=1S/C51H32O.C49H33N.C47H31NS.C46H30N2S.C16H12O.C14H12N2.C13H9NO2.C13H9NOS.C12H10O.2C10H9NO.C6H6O.3Al.Ir.Zn/c52-49(31-25-27-39-37-17-5-11-23-45(37)50(47(39)29-31)41-19-7-1-13-33(41)34-14-2-8-20-42(34)50)32-26-28-40-38-18-6-12-24-46(38)51(48(40)30-32)43-21-9-3-15-35(43)36-16-4-10-22-44(36)51;50-34-35-29-48(33-49(30-35)47-16-8-15-46(32-47)41-23-19-39(20-24-41)37-11-5-2-6-12-37)43-27-25-42(26-28-43)45-14-7-13-44(31-45)40-21-17-38(18-22-40)36-9-3-1-4-10-36;1-3-12-34(13-4-1)44-30-40(31-45(48-44)35-14-5-2-6-15-35)38-18-9-16-36(28-38)32-24-26-33(27-25-32)37-17-10-19-39(29-37)41-21-11-22-43-42-20-7-8-23-46(42)49-47(41)43;1-3-12-33(13-4-1)42-30-43(48-46(47-42)34-14-5-2-6-15-34)38-19-10-17-36(29-38)32-26-24-31(25-27-32)35-16-9-18-37(28-35)39-21-11-22-41-40-20-7-8-23-44(40)49-45(39)41;17-16-9-8-14-10-13(6-7-15(14)11-16)12-4-2-1-3-5-12;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;7-6-4-2-1-3-5-6;;;;;/h1-27,29-30,40H,28H2;1-33H;1-31H;1-30H;1-11,17H;2-7,9-11H,1H3;2*1-8,15H;1-9,13H;2*2-6,12H,1H3;1-5,7H;;;;;/q;;;;;-2;;;;;;;3*+2;;/p-6
InChIKeyYEFMBLUQWSYHJA-UHFFFAOYSA-H
XLogP74.01
TPSA226.32 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds38
Heavy Atoms314
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004363.54
LogP ≤ 574.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

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Frequently Asked Questions

What is the IUPAC name of CID 159667988?
The IUPAC name of CID 159667988 (CID 159667988) is not available.
What is the SMILES notation for CID 159667988?
The canonical SMILES for CID 159667988 is CN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4cc(-c5ccccc5)ccc4c3)c2n1.N#Cc1cc(-c2ccc(-c3cccc(-c4ccc(-c5ccccc5)cc4)c3)cc2)cc(-c2cccc(-c3ccc(-c4ccccc4)cc3)c2)c1.O=C(C1=CCC2C(=C1)C1(c3ccccc3-c3ccccc31)c1ccccc12)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.Oc1ccccc1-c1nc2ccccc2s1.[Ir].[Zn].c1ccc(-c2cc(-c3cccc(-c4ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc4)c3)cc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3cccc(-c4ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(O[Al]Oc2ccccc2-c2nc3ccccc3o2)cc1.
What is the InChIKey of CID 159667988?
The InChIKey is YEFMBLUQWSYHJA-UHFFFAOYSA-H. The full InChI is InChI=1S/C51H32O.C49H33N.C47H31NS.C46H30N2S.C16H12O.C14H12N2.C13H9NO2.C13H9NOS.C12H10O.2C10H9NO.C6H6O.3Al.Ir.Zn/c52-49(31-25-27-39-37-17-5-11-23-45(37)50(47(39)29-31)41-19-7-1-13-33(41)34-14-2-8-20-42(34)50)32-26-28-40-38-18-6-12-24-46(38)51(48(40)30-32)43-21-9-3-15-35(43)36-16-4-10-22-44(36)51;50-34-35-29-48(33-49(30-35)47-16-8-15-46(32-47)41-23-19-39(20-24-41)37-11-5-2-6-12-37)43-27-25-42(26-28-43)45-14-7-13-44(31-45)40-21-17-38(18-22-40)36-9-3-1-4-10-36;1-3-12-34(13-4-1)44-30-40(31-45(48-44)35-14-5-2-6-15-35)38-18-9-16-36(28-38)32-24-26-33(27-25-32)37-17-10-19-39(29-37)41-21-11-22-43-42-20-7-8-23-46(42)49-47(41)43;1-3-12-33(13-4-1)42-30-43(48-46(47-42)34-14-5-2-6-15-34)38-19-10-17-36(29-38)32-26-24-31(25-27-32)35-16-9-18-37(28-35)39-21-11-22-41-40-20-7-8-23-44(40)49-45(39)41;17-16-9-8-14-10-13(6-7-15(14)11-16)12-4-2-1-3-5-12;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;7-6-4-2-1-3-5-6;;;;;/h1-27,29-30,40H,28H2;1-33H;1-31H;1-30H;1-11,17H;2-7,9-11H,1H3;2*1-8,15H;1-9,13H;2*2-6,12H,1H3;1-5,7H;;;;;/q;;;;;-2;;;;;;;3*+2;;/p-6.
What are the key properties of CID 159667988?
CID 159667988 has a molecular weight of 4363.54 g/mol, XLogP of 74.01, 38 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159667988 is sourced from PubChem (CID 159667988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).