CID 160958466

C214H205Ir3N11O6Pt2S-2 — CID 160958466

IUPAC—
SMILESCC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nc3ccccc3c3sccc23)cc1.CC1(C)c2cc(N(c3[c-]c(-c4ccccn4)ccc3)c3[c-]c(-c4ccccn4)ccc3)cc3c2-n2c4c1cccc4c1cccc(c12)C3(C)C.CC1(C)c2cccc3c2-c2c4c1cccc4cc[n+]2C3.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nccc3c(C(C)C)cc(C(C)C)cc23)cc(C)c1.Cc1[c-]c(-c2nccc3ccc(C(C)C)cc23)cc(C)c1.[Ir].[Ir].[Ir].[Pt+2].[Pt+2].[c-]1c(-c2ccccn2)ccc2c1N1c3[c-]c(-c4ccccn4)ccc3C(c3ccccc3)(c3ccccc3)c3cccc(c31)C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H35N3.C46H34N4.C23H26N.C21H18NS.C20H20N.C19H16N.2C13H24O2.C5H8O2.3Ir.2Pt/c1-5-18-40(19-6-1)53(41-20-7-2-8-21-41)44-32-30-38(48-28-13-15-34-55-48)36-50(44)57-51-37-39(49-29-14-16-35-56-49)31-33-45(51)54(42-22-9-3-10-23-42,43-24-11-4-12-25-43)47-27-17-26-46(53)52(47)57;1-45(2)36-19-11-17-34-35-18-12-20-37-43(35)50(42(34)36)44-38(45)27-33(28-39(44)46(37,3)4)49(31-15-9-13-29(25-31)40-21-5-7-23-47-40)32-16-10-14-30(26-32)41-22-6-8-24-48-41;1-14(2)18-12-21(15(3)4)20-7-8-24-23(22(20)13-18)19-10-16(5)9-17(6)11-19;1-21(2,3)15-10-8-14(9-11-15)19-17-12-13-23-20(17)16-6-4-5-7-18(16)22-19;1-13(2)17-6-5-16-7-8-21-20(19(16)12-17)18-10-14(3)9-15(4)11-18;1-19(2)14-7-3-5-12-9-10-20-11-13-6-4-8-15(19)17(13)18(20)16(12)14;2*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-4(6)3-5(2)7;;;;;/h1-35H;5-24,27-28H,1-4H3;7-10,12-15H,1-6H3;4-8,10-13H,1-3H3;5-10,12-13H,1-4H3;3-10H,11H2,1-2H3;2*9-11,14H,5-8H2,1-4H3;3,6H,1-2H3;;;;;/q2*-2;3*-1;+1;;;;;;;2*+2
InChIKeyWPSWABDVIFZQNM-UHFFFAOYSA-N
MW4025.94 g/mol
LogP54.31
Rot. Bonds32

About CID 160958466

CID 160958466 (PubChem CID 160958466) has the molecular formula C214H205Ir3N11O6Pt2S-2 and a molecular weight of 4025.94 g/mol.

Molecular Properties

Compound NameCID 160958466
PubChem CID160958466
Molecular FormulaC214H205Ir3N11O6Pt2S-2
Molecular Weight4025.94 g/mol
Exact Mass4025.40
IUPAC Name—
SMILESCC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nc3ccccc3c3sccc23)cc1.CC1(C)c2cc(N(c3[c-]c(-c4ccccn4)ccc3)c3[c-]c(-c4ccccn4)ccc3)cc3c2-n2c4c1cccc4c1cccc(c12)C3(C)C.CC1(C)c2cccc3c2-c2c4c1cccc4cc[n+]2C3.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nccc3c(C(C)C)cc(C(C)C)cc23)cc(C)c1.Cc1[c-]c(-c2nccc3ccc(C(C)C)cc23)cc(C)c1.[Ir].[Ir].[Ir].[Pt+2].[Pt+2].[c-]1c(-c2ccccn2)ccc2c1N1c3[c-]c(-c4ccccn4)ccc3C(c3ccccc3)(c3ccccc3)c3cccc(c31)C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H35N3.C46H34N4.C23H26N.C21H18NS.C20H20N.C19H16N.2C13H24O2.C5H8O2.3Ir.2Pt/c1-5-18-40(19-6-1)53(41-20-7-2-8-21-41)44-32-30-38(48-28-13-15-34-55-48)36-50(44)57-51-37-39(49-29-14-16-35-56-49)31-33-45(51)54(42-22-9-3-10-23-42,43-24-11-4-12-25-43)47-27-17-26-46(53)52(47)57;1-45(2)36-19-11-17-34-35-18-12-20-37-43(35)50(42(34)36)44-38(45)27-33(28-39(44)46(37,3)4)49(31-15-9-13-29(25-31)40-21-5-7-23-47-40)32-16-10-14-30(26-32)41-22-6-8-24-48-41;1-14(2)18-12-21(15(3)4)20-7-8-24-23(22(20)13-18)19-10-16(5)9-17(6)11-19;1-21(2,3)15-10-8-14(9-11-15)19-17-12-13-23-20(17)16-6-4-5-7-18(16)22-19;1-13(2)17-6-5-16-7-8-21-20(19(16)12-17)18-10-14(3)9-15(4)11-18;1-19(2)14-7-3-5-12-9-10-20-11-13-6-4-8-15(19)17(13)18(20)16(12)14;2*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-4(6)3-5(2)7;;;;;/h1-35H;5-24,27-28H,1-4H3;7-10,12-15H,1-6H3;4-8,10-13H,1-3H3;5-10,12-13H,1-4H3;3-10H,11H2,1-2H3;2*9-11,14H,5-8H2,1-4H3;3,6H,1-2H3;;;;;/q2*-2;3*-1;+1;;;;;;;2*+2
InChIKeyWPSWABDVIFZQNM-UHFFFAOYSA-N
XLogP54.31
TPSA217.42 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms237
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004025.94
LogP ≤ 554.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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2,4-bis(4-methylphenyl)-6-(4-pyridin-2-ylbenzene-5-id-1-yl)-1,3,5-triazine;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;5-(4-fluorophenyl)-2-phenylpyridine;pentakis(4-hydroxypent-3-en-2-one);octakis(iridium);2-(3-methyl-1H-naphthalen-1-id-2-yl)pyridine;2-(4-methyl-1H-naphthalen-1-id-2-yl)pyridine;3-phenyl-5H-indeno[1,2-c]pyridine;bis(2-phenylpyridine);4-phenylthieno[3,2-c]pyridine;platinum(2+);8,8,14,14-tetramethyl-N,N-bis(3-pyridin-2-ylbenzene-2-id-1-yl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
CID 159130980
2,4-bis(4-methylphenyl)-6-(4-pyridin-2-ylbenzene-5-id-1-yl)-1,3,5-triazine;4-(4-tert-butylbenzene-6-id-1-yl)thieno[3,2-c]quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-phenylthieno[3,2-c]pyridine
CID 159746682
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine;4-hydroxypent-3-en-2-one;iridium;iridium(3+);2-phenyl-3,9-dihydrofluoren-3-ide;2-phenylpyridine;platinum(2+);8,8,14,14-tetramethyl-N,N-bis(3-pyridin-2-ylbenzene-2-id-1-yl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
CID 158073881
2,4-bis(4-methylphenyl)-6-(4-pyridin-2-ylbenzene-5-id-1-yl)-1,3,5-triazine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-phenyl-5H-indeno[1,2-c]pyridine;2-phenylpyridine;8,8,14,14-tetramethyl-N,N-bis(3-pyridin-2-ylbenzene-2-id-1-yl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
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(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine
CID 155620580
bis(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(4-(3,5-dimethylbenzene-6-id-1-yl)benzo[h]quinazoline);4-(3,5-dimethylbenzene-6-id-1-yl)-10-propan-2-ylbenzo[h]quinazoline;[4-(3-ethyl-5-methylnaphtho[1,2-h]quinazolin-1-yl)benzene-5-id-1-yl]-trimethylsilane;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;tetrakis(iridium)
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6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-phenylsilane;tetrakis([1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;pentakis(iridium);2-phenylpyridine
CID 157287014

Frequently Asked Questions

What is the IUPAC name of CID 160958466?
The IUPAC name of CID 160958466 (CID 160958466) is not available.
What is the SMILES notation for CID 160958466?
The canonical SMILES for CID 160958466 is CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nc3ccccc3c3sccc23)cc1.CC1(C)c2cc(N(c3[c-]c(-c4ccccn4)ccc3)c3[c-]c(-c4ccccn4)ccc3)cc3c2-n2c4c1cccc4c1cccc(c12)C3(C)C.CC1(C)c2cccc3c2-c2c4c1cccc4cc[n+]2C3.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nccc3c(C(C)C)cc(C(C)C)cc23)cc(C)c1.Cc1[c-]c(-c2nccc3ccc(C(C)C)cc23)cc(C)c1.[Ir].[Ir].[Ir].[Pt+2].[Pt+2].[c-]1c(-c2ccccn2)ccc2c1N1c3[c-]c(-c4ccccn4)ccc3C(c3ccccc3)(c3ccccc3)c3cccc(c31)C2(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 160958466?
The InChIKey is WPSWABDVIFZQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3.C46H34N4.C23H26N.C21H18NS.C20H20N.C19H16N.2C13H24O2.C5H8O2.3Ir.2Pt/c1-5-18-40(19-6-1)53(41-20-7-2-8-21-41)44-32-30-38(48-28-13-15-34-55-48)36-50(44)57-51-37-39(49-29-14-16-35-56-49)31-33-45(51)54(42-22-9-3-10-23-42,43-24-11-4-12-25-43)47-27-17-26-46(53)52(47)57;1-45(2)36-19-11-17-34-35-18-12-20-37-43(35)50(42(34)36)44-38(45)27-33(28-39(44)46(37,3)4)49(31-15-9-13-29(25-31)40-21-5-7-23-47-40)32-16-10-14-30(26-32)41-22-6-8-24-48-41;1-14(2)18-12-21(15(3)4)20-7-8-24-23(22(20)13-18)19-10-16(5)9-17(6)11-19;1-21(2,3)15-10-8-14(9-11-15)19-17-12-13-23-20(17)16-6-4-5-7-18(16)22-19;1-13(2)17-6-5-16-7-8-21-20(19(16)12-17)18-10-14(3)9-15(4)11-18;1-19(2)14-7-3-5-12-9-10-20-11-13-6-4-8-15(19)17(13)18(20)16(12)14;2*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-4(6)3-5(2)7;;;;;/h1-35H;5-24,27-28H,1-4H3;7-10,12-15H,1-6H3;4-8,10-13H,1-3H3;5-10,12-13H,1-4H3;3-10H,11H2,1-2H3;2*9-11,14H,5-8H2,1-4H3;3,6H,1-2H3;;;;;/q2*-2;3*-1;+1;;;;;;;2*+2.
What are the key properties of CID 160958466?
CID 160958466 has a molecular weight of 4025.94 g/mol, XLogP of 54.31, 32 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160958466 is sourced from PubChem (CID 160958466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).