CID 158927142

C280H191Al3IrN9O9S2Zn-2 — CID 158927142

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].c1cc(-c2ccc3cc(-c4ccc5ccccc5c4)ccc3c2)cc(-c2cc3ccccc3c3ccccc23)c1.c1ccc(-c2cc(-c3cccc(-c4ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(O[Al]Oc2ccccc2-c2nc3ccccc3o2)cc1
InChIInChI=1S/C51H32O.C49H33N.C46H30N2S.C40H26.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;1-3-12-33(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;1-2-9-28-22-31(17-16-27(28)8-1)33-21-20-32-23-30(18-19-34(32)24-33)29-11-7-12-35(25-29)40-26-36-10-3-4-13-37(36)38-14-5-6-15-39(38)40;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;1-30H;1-26H;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
InChIKeyDGLISRNEDZMUGZ-UHFFFAOYSA-H
MW4228.35 g/mol
LogP71.86
Rot. Bonds35

About CID 158927142

CID 158927142 (PubChem CID 158927142) has the molecular formula C280H191Al3IrN9O9S2Zn-2 and a molecular weight of 4228.35 g/mol.

Molecular Properties

Compound NameCID 158927142
PubChem CID158927142
Molecular FormulaC280H191Al3IrN9O9S2Zn-2
Molecular Weight4228.35 g/mol
Exact Mass4224.26
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].c1cc(-c2ccc3cc(-c4ccc5ccccc5c4)ccc3c2)cc(-c2cc3ccccc3c3ccccc23)c1.c1ccc(-c2cc(-c3cccc(-c4ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(O[Al]Oc2ccccc2-c2nc3ccccc3o2)cc1
InChIInChI=1S/C51H32O.C49H33N.C46H30N2S.C40H26.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;1-3-12-33(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;1-2-9-28-22-31(17-16-27(28)8-1)33-21-20-32-23-30(18-19-34(32)24-33)29-11-7-12-35(25-29)40-26-36-10-3-4-13-37(36)38-14-5-6-15-39(38)40;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;1-30H;1-26H;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
InChIKeyDGLISRNEDZMUGZ-UHFFFAOYSA-H
XLogP71.86
TPSA213.43 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds35
Heavy Atoms305
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004228.35
LogP ≤ 571.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Analyze CID 158927142 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 159667988
CID 159667988
CID 163661902
CID 163661902
CID 159763510
CID 159763510
CID 159219065
CID 159219065
CID 157371981
CID 157371981
CID 158416376
CID 158416376
[3'-[9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]phenanthren-3-yl]spiro[4,4a-dihydrofluorene-9,9'-fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
CID 129179007
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-2-phenylpyrimidine
CID 171583781
2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole
CID 148968243
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171584973
4-dibenzothiophen-4-yl-6-phenyl-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 130452664
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine
CID 171582976

Frequently Asked Questions

What is the IUPAC name of CID 158927142?
The IUPAC name of CID 158927142 (CID 158927142) is not available.
What is the SMILES notation for CID 158927142?
The canonical SMILES for CID 158927142 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].c1cc(-c2ccc3cc(-c4ccc5ccccc5c4)ccc3c2)cc(-c2cc3ccccc3c3ccccc23)c1.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 158927142?
The InChIKey is DGLISRNEDZMUGZ-UHFFFAOYSA-H. The full InChI is InChI=1S/C51H32O.C49H33N.C46H30N2S.C40H26.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;1-3-12-33(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;1-2-9-28-22-31(17-16-27(28)8-1)33-21-20-32-23-30(18-19-34(32)24-33)29-11-7-12-35(25-29)40-26-36-10-3-4-13-37(36)38-14-5-6-15-39(38)40;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;1-30H;1-26H;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 158927142?
CID 158927142 has a molecular weight of 4228.35 g/mol, XLogP of 71.86, 35 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158927142 is sourced from PubChem (CID 158927142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).