tris(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,3-benzothiazole);bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-(2,6-dimethylphenyl)quinazoline);3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(iridium)

C152H116Ir3N8S3-6 — CID 161180055

IUPACtris(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,3-benzothiazole);bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-(2,6-dimethylphenyl)quinazoline);3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(iridium)
SMILESCC1(C)c2ccccc2-c2c[c-]c(-c3cc4ccccc4cn3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3nc4ccccc4s3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3nc4ccccc4s3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3nc4ccccc4s3)cc21.Cc1cccc(C)c1-c1nc(-c2[c-]cc3c(c2)C(C)(C)c2ccccc2-3)nc2ccccc12.Cc1cccc(C)c1-c1nc(-c2[c-]cc3c(c2)C(C)(C)c2ccccc2-3)nc2ccccc12.[Ir].[Ir].[Ir]
InChIInChI=1S/2C31H25N2.C24H18N.3C22H16NS.3Ir/c2*1-19-10-9-11-20(2)28(19)29-24-13-6-8-15-27(24)32-30(33-29)21-16-17-23-22-12-5-7-14-25(22)31(3,4)26(23)18-21;1-24(2)21-10-6-5-9-19(21)20-12-11-17(13-22(20)24)23-14-16-7-3-4-8-18(16)15-25-23;3*1-22(2)17-8-4-3-7-15(17)16-12-11-14(13-18(16)22)21-23-19-9-5-6-10-20(19)24-21;;;/h2*5-15,17-18H,1-4H3;3-10,12-15H,1-2H3;3*3-10,12-13H,1-2H3;;;/q6*-1;;;
InChIKeyMBNZZPGRYQJAGA-UHFFFAOYSA-N
MW2727.51 g/mol
LogP39.58
Rot. Bonds8

About tris(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,3-benzothiazole);bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-(2,6-dimethylphenyl)quinazoline);3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(iridium)

tris(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,3-benzothiazole);bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-(2,6-dimethylphenyl)quinazoline);3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(iridium) (PubChem CID 161180055) has the molecular formula C152H116Ir3N8S3-6 and a molecular weight of 2727.51 g/mol. Its IUPAC name is tris(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,3-benzothiazole);bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-(2,6-dimethylphenyl)quinazoline);3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(iridium).

Molecular Properties

Compound Nametris(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,3-benzothiazole);bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-(2,6-dimethylphenyl)quinazoline);3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(iridium)
PubChem CID161180055
Molecular FormulaC152H116Ir3N8S3-6
Molecular Weight2727.51 g/mol
Exact Mass2727.74
IUPAC Nametris(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,3-benzothiazole);bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-(2,6-dimethylphenyl)quinazoline);3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(iridium)
SMILESCC1(C)c2ccccc2-c2c[c-]c(-c3cc4ccccc4cn3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3nc4ccccc4s3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3nc4ccccc4s3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3nc4ccccc4s3)cc21.Cc1cccc(C)c1-c1nc(-c2[c-]cc3c(c2)C(C)(C)c2ccccc2-3)nc2ccccc12.Cc1cccc(C)c1-c1nc(-c2[c-]cc3c(c2)C(C)(C)c2ccccc2-3)nc2ccccc12.[Ir].[Ir].[Ir]
InChIInChI=1S/2C31H25N2.C24H18N.3C22H16NS.3Ir/c2*1-19-10-9-11-20(2)28(19)29-24-13-6-8-15-27(24)32-30(33-29)21-16-17-23-22-12-5-7-14-25(22)31(3,4)26(23)18-21;1-24(2)21-10-6-5-9-19(21)20-12-11-17(13-22(20)24)23-14-16-7-3-4-8-18(16)15-25-23;3*1-22(2)17-8-4-3-7-15(17)16-12-11-14(13-18(16)22)21-23-19-9-5-6-10-20(19)24-21;;;/h2*5-15,17-18H,1-4H3;3-10,12-15H,1-2H3;3*3-10,12-13H,1-2H3;;;/q6*-1;;;
InChIKeyMBNZZPGRYQJAGA-UHFFFAOYSA-N
XLogP39.58
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002727.51
LogP ≤ 539.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze tris(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,3-benzothiazole);bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-(2,6-dimethylphenyl)quinazoline);3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(iridium) with MolForge

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Related Compounds

2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)quinazoline;2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)quinoxaline;tris(iridium);tris(2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole)
CID 158072631
2-(9,9-diethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole
CID 155623942
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-(2,6-dimethylphenyl)quinazoline;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,5-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,6-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,7-naphthyridine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;hexakis(iridium);hexakis(2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole)
CID 161182395
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzoxazole
CID 155623945
2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 155623974
3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;iridium;2-(3H-thiophen-3-id-2-yl)pyridine
CID 59798548
3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 59798570
1-(9,9-dimethyl-2H-fluoren-2-id-3-yl)isoquinoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole
CID 155623895
2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzoxazole
CID 155623912
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole
CID 161198840
2-(3,4-dimethylbenzene-2-id-1-yl)-4-phenylquinoline;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)
CID 158512830
2-(10,10-dimethyl-14-phenanthren-9-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1,3-benzothiazole
CID 58411739

Frequently Asked Questions

What is the IUPAC name of tris(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,3-benzothiazole);bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-(2,6-dimethylphenyl)quinazoline);3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(iridium)?
The IUPAC name of tris(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,3-benzothiazole);bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-(2,6-dimethylphenyl)quinazoline);3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(iridium) (CID 161180055) is tris(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,3-benzothiazole);bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-(2,6-dimethylphenyl)quinazoline);3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(iridium).
What is the SMILES notation for tris(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,3-benzothiazole);bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-(2,6-dimethylphenyl)quinazoline);3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(iridium)?
The canonical SMILES for tris(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,3-benzothiazole);bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-(2,6-dimethylphenyl)quinazoline);3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(iridium) is CC1(C)c2ccccc2-c2c[c-]c(-c3cc4ccccc4cn3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3nc4ccccc4s3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3nc4ccccc4s3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3nc4ccccc4s3)cc21.Cc1cccc(C)c1-c1nc(-c2[c-]cc3c(c2)C(C)(C)c2ccccc2-3)nc2ccccc12.Cc1cccc(C)c1-c1nc(-c2[c-]cc3c(c2)C(C)(C)c2ccccc2-3)nc2ccccc12.[Ir].[Ir].[Ir].
What is the InChIKey of tris(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,3-benzothiazole);bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-(2,6-dimethylphenyl)quinazoline);3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(iridium)?
The InChIKey is MBNZZPGRYQJAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H25N2.C24H18N.3C22H16NS.3Ir/c2*1-19-10-9-11-20(2)28(19)29-24-13-6-8-15-27(24)32-30(33-29)21-16-17-23-22-12-5-7-14-25(22)31(3,4)26(23)18-21;1-24(2)21-10-6-5-9-19(21)20-12-11-17(13-22(20)24)23-14-16-7-3-4-8-18(16)15-25-23;3*1-22(2)17-8-4-3-7-15(17)16-12-11-14(13-18(16)22)21-23-19-9-5-6-10-20(19)24-21;;;/h2*5-15,17-18H,1-4H3;3-10,12-15H,1-2H3;3*3-10,12-13H,1-2H3;;;/q6*-1;;;.
What are the key properties of tris(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,3-benzothiazole);bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-(2,6-dimethylphenyl)quinazoline);3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(iridium)?
tris(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,3-benzothiazole);bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-(2,6-dimethylphenyl)quinazoline);3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(iridium) has a molecular weight of 2727.51 g/mol, XLogP of 39.58, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,3-benzothiazole);bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-(2,6-dimethylphenyl)quinazoline);3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(iridium) is sourced from PubChem (CID 161180055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).