2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine

C48H37IrN3-2 — CID 155623974

IUPAC2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
SMILESCc1cccc(C)c1-c1nc(-c2[c-]cc3c(c2)-c2ccccc2C3(C)C)nc2ccccc12.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1
InChIInChI=1S/C31H25N2.C17H12N.Ir/c1-19-10-9-11-20(2)28(19)29-23-13-6-8-15-27(23)32-30(33-29)21-16-17-26-24(18-21)22-12-5-7-14-25(22)31(26,3)4;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;/h5-15,17-18H,1-4H3;1-9,11-13H;/q2*-1;
InChIKeyBJQZZUJCUFFCQN-UHFFFAOYSA-N
MW848.06 g/mol
LogP11.90
Rot. Bonds4

About 2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine

2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine (PubChem CID 155623974) has the molecular formula C48H37IrN3-2 and a molecular weight of 848.06 g/mol. Its IUPAC name is 2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine.

Molecular Properties

Compound Name2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
PubChem CID155623974
Molecular FormulaC48H37IrN3-2
Molecular Weight848.06 g/mol
Exact Mass848.26
IUPAC Name2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
SMILESCc1cccc(C)c1-c1nc(-c2[c-]cc3c(c2)-c2ccccc2C3(C)C)nc2ccccc12.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1
InChIInChI=1S/C31H25N2.C17H12N.Ir/c1-19-10-9-11-20(2)28(19)29-23-13-6-8-15-27(23)32-30(33-29)21-16-17-26-24(18-21)22-12-5-7-14-25(22)31(26,3)4;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;/h5-15,17-18H,1-4H3;1-9,11-13H;/q2*-1;
InChIKeyBJQZZUJCUFFCQN-UHFFFAOYSA-N
XLogP11.90
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.06
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
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-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-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
1-(9,9-dimethyl-2H-fluoren-2-id-3-yl)isoquinoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole
CID 155623895
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
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-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine
CID 140790010
2-[3-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;tetrakis(iridium);2-[3-[3-(3-naphthalen-1-yl-5-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 159380882
iridium;2-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 171461304
2-[3-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]pyridine;bis(2-[3-[4-(9,9-dimethylfluoren-1-yl)phenyl]benzene-6-id-1-yl]pyridine);bis(2-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]benzene-6-id-1-yl]pyridine);pentakis(iridium);tris(2-methyl-6-phenylpyridine);bis(2-phenylpyridine)
CID 157452310
2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 140587213

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine?
The IUPAC name of 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) is 2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine.
What is the SMILES notation for 2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine?
The canonical SMILES for 2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine is Cc1cccc(C)c1-c1nc(-c2[c-]cc3c(c2)-c2ccccc2C3(C)C)nc2ccccc12.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.
What is the InChIKey of 2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine?
The InChIKey is BJQZZUJCUFFCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N2.C17H12N.Ir/c1-19-10-9-11-20(2)28(19)29-23-13-6-8-15-27(23)32-30(33-29)21-16-17-26-24(18-21)22-12-5-7-14-25(22)31(26,3)4;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;/h5-15,17-18H,1-4H3;1-9,11-13H;/q2*-1;.
What are the key properties of 2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine?
2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine has a molecular weight of 848.06 g/mol, XLogP of 11.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 155623974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).