1-[3-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]isoquinoline;1-hydroxyethylideneoxidanium;iridium

C32H27IrNO2 — CID 58986776

IUPAC1-[3-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]isoquinoline;1-hydroxyethylideneoxidanium;iridium
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc[c-]c(-c4nccc5ccccc45)c3)cc21.[H]/[O+]=C(\C)O.[Ir]
InChIInChI=1S/C30H22N.C2H4O2.Ir/c1-30(2)27-13-6-5-12-25(27)26-15-14-22(19-28(26)30)21-9-7-10-23(18-21)29-24-11-4-3-8-20(24)16-17-31-29;1-2(3)4;/h3-9,11-19H,1-2H3;1H3,(H,3,4);/q-1;;/p+1
InChIKeyRLMCOFXCDBCAKF-UHFFFAOYSA-O
MW649.79 g/mol
LogP7.74
Rot. Bonds2

About 1-[3-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]isoquinoline;1-hydroxyethylideneoxidanium;iridium

1-[3-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]isoquinoline;1-hydroxyethylideneoxidanium;iridium (PubChem CID 58986776) has the molecular formula C32H27IrNO2 and a molecular weight of 649.79 g/mol. Its IUPAC name is 1-[3-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]isoquinoline;1-hydroxyethylideneoxidanium;iridium.

Molecular Properties

Compound Name1-[3-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]isoquinoline;1-hydroxyethylideneoxidanium;iridium
PubChem CID58986776
Molecular FormulaC32H27IrNO2
Molecular Weight649.79 g/mol
Exact Mass650.17
IUPAC Name1-[3-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]isoquinoline;1-hydroxyethylideneoxidanium;iridium
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc[c-]c(-c4nccc5ccccc45)c3)cc21.[H]/[O+]=C(\C)O.[Ir]
InChIInChI=1S/C30H22N.C2H4O2.Ir/c1-30(2)27-13-6-5-12-25(27)26-15-14-22(19-28(26)30)21-9-7-10-23(18-21)29-24-11-4-3-8-20(24)16-17-31-29;1-2(3)4;/h3-9,11-19H,1-2H3;1H3,(H,3,4);/q-1;;/p+1
InChIKeyRLMCOFXCDBCAKF-UHFFFAOYSA-O
XLogP7.74
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.79
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 159758590
1-(9,9-dimethyl-2H-fluoren-2-id-3-yl)isoquinoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole
CID 155623895
iridium;25-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4,4,22,22-tetramethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene
CID 158114634
1-[3-(9,9-dimethylfluoren-2-yl)phenyl]isoquinoline
CID 53488142
4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium
CID 176775894
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;1-(9,9-dimethylfluoren-2-yl)isoquinoline;iridium;bis(3-isoquinolin-1-yl-5,5-dimethylindeno[1,2-c]pyridine);methane
CID 157062639
5-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium
CID 59512917
1-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]isoquinoline
CID 59195043
1-[3-[7-(3-isoquinolin-1-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]isoquinoline
CID 58881218
1-[3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline
CID 122427216
1-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium
CID 140786226
iridium;1-[3-(3-methylphenyl)benzene-6-id-1-yl]isoquinoline
CID 147779107

Frequently Asked Questions

What is the IUPAC name of 1-[3-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]isoquinoline;1-hydroxyethylideneoxidanium;iridium?
The IUPAC name of 1-[3-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]isoquinoline;1-hydroxyethylideneoxidanium;iridium (CID 58986776) is 1-[3-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]isoquinoline;1-hydroxyethylideneoxidanium;iridium.
What is the SMILES notation for 1-[3-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]isoquinoline;1-hydroxyethylideneoxidanium;iridium?
The canonical SMILES for 1-[3-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]isoquinoline;1-hydroxyethylideneoxidanium;iridium is CC1(C)c2ccccc2-c2ccc(-c3cc[c-]c(-c4nccc5ccccc45)c3)cc21.[H]/[O+]=C(\C)O.[Ir].
What is the InChIKey of 1-[3-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]isoquinoline;1-hydroxyethylideneoxidanium;iridium?
The InChIKey is RLMCOFXCDBCAKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H22N.C2H4O2.Ir/c1-30(2)27-13-6-5-12-25(27)26-15-14-22(19-28(26)30)21-9-7-10-23(18-21)29-24-11-4-3-8-20(24)16-17-31-29;1-2(3)4;/h3-9,11-19H,1-2H3;1H3,(H,3,4);/q-1;;/p+1.
What are the key properties of 1-[3-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]isoquinoline;1-hydroxyethylideneoxidanium;iridium?
1-[3-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]isoquinoline;1-hydroxyethylideneoxidanium;iridium has a molecular weight of 649.79 g/mol, XLogP of 7.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]isoquinoline;1-hydroxyethylideneoxidanium;iridium is sourced from PubChem (CID 58986776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).