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

C103H98IrN- — CID 59512917

IUPAC5-[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
SMILESCC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(-c3cc(-c4cc[c-]c(-c5nccc6c(-c7cc(-c8ccc9c(c8)C(C)(C)c8cc(C(C)(C)C)ccc8-9)cc(-c8ccc9c(c8)C(C)(C)c8cc(C(C)(C)C)ccc8-9)c7)cccc56)c4)cc(-c4ccc5c(c4)C(C)(C)c4cc(C(C)(C)C)ccc4-5)c3)ccc1-2.[Ir]
InChIInChI=1S/C103H98N.Ir/c1-96(2,3)72-31-39-82-78-35-27-61(52-87(78)100(13,14)91(82)56-72)67-46-66(47-68(48-67)62-28-36-79-83-40-32-73(97(4,5)6)57-92(83)101(15,16)88(79)53-62)60-23-21-24-65(45-60)95-86-26-22-25-76(77(86)43-44-104-95)71-50-69(63-29-37-80-84-41-33-74(98(7,8)9)58-93(84)102(17,18)89(80)54-63)49-70(51-71)64-30-38-81-85-42-34-75(99(10,11)12)59-94(85)103(19,20)90(81)55-64;/h21-23,25-59H,1-20H3;/q-1;
InChIKeyKXRVCZDIPNYFLK-UHFFFAOYSA-N
MW1542.14 g/mol
LogP28.12
Rot. Bonds7

About 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

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 (PubChem CID 59512917) has the molecular formula C103H98IrN- and a molecular weight of 1542.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID59512917
Molecular FormulaC103H98IrN-
Molecular Weight1542.14 g/mol
Exact Mass1541.73
IUPAC Name5-[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
SMILESCC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(-c3cc(-c4cc[c-]c(-c5nccc6c(-c7cc(-c8ccc9c(c8)C(C)(C)c8cc(C(C)(C)C)ccc8-9)cc(-c8ccc9c(c8)C(C)(C)c8cc(C(C)(C)C)ccc8-9)c7)cccc56)c4)cc(-c4ccc5c(c4)C(C)(C)c4cc(C(C)(C)C)ccc4-5)c3)ccc1-2.[Ir]
InChIInChI=1S/C103H98N.Ir/c1-96(2,3)72-31-39-82-78-35-27-61(52-87(78)100(13,14)91(82)56-72)67-46-66(47-68(48-67)62-28-36-79-83-40-32-73(97(4,5)6)57-92(83)101(15,16)88(79)53-62)60-23-21-24-65(45-60)95-86-26-22-25-76(77(86)43-44-104-95)71-50-69(63-29-37-80-84-41-33-74(98(7,8)9)58-93(84)102(17,18)89(80)54-63)49-70(51-71)64-30-38-81-85-42-34-75(99(10,11)12)59-94(85)103(19,20)90(81)55-64;/h21-23,25-59H,1-20H3;/q-1;
InChIKeyKXRVCZDIPNYFLK-UHFFFAOYSA-N
XLogP28.12
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001542.14
LogP ≤ 528.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[3-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]isoquinoline;1-hydroxyethylideneoxidanium;iridium
CID 58986776
1-(7-tert-butyl-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775812
5-(3,5-ditert-butylphenyl)-2-phenylpyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium
CID 176775831
8-tert-butyl-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775809
2-tert-butyl-7-[4-[9,9-dimethyl-7-(3-phenylphenyl)fluoren-2-yl]phenyl]-9,9-dimethylfluorene
CID 58881044
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-[7-(3-isoquinolin-1-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]isoquinoline
CID 58881218
5-[3-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-8-[3-(4-methylphenyl)-5-phenylphenyl]isoquinoline;iridium;4-methyl-2-phenylpyridine
CID 171751767
1-[3-(9,9-dimethylfluoren-2-yl)phenyl]isoquinoline
CID 53488142
9-tert-butyl-3-[4-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]fluoranthene
CID 123539490
1-(9,9-dimethyl-2H-fluoren-2-id-3-yl)isoquinoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole
CID 155623895

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(-c3cc(-c4cc[c-]c(-c5nccc6c(-c7cc(-c8ccc9c(c8)C(C)(C)c8cc(C(C)(C)C)ccc8-9)cc(-c8ccc9c(c8)C(C)(C)c8cc(C(C)(C)C)ccc8-9)c7)cccc56)c4)cc(-c4ccc5c(c4)C(C)(C)c4cc(C(C)(C)C)ccc4-5)c3)ccc1-2.[Ir].
What is the InChIKey of 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?
The InChIKey is KXRVCZDIPNYFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C103H98N.Ir/c1-96(2,3)72-31-39-82-78-35-27-61(52-87(78)100(13,14)91(82)56-72)67-46-66(47-68(48-67)62-28-36-79-83-40-32-73(97(4,5)6)57-92(83)101(15,16)88(79)53-62)60-23-21-24-65(45-60)95-86-26-22-25-76(77(86)43-44-104-95)71-50-69(63-29-37-80-84-41-33-74(98(7,8)9)58-93(84)102(17,18)89(80)54-63)49-70(51-71)64-30-38-81-85-42-34-75(99(10,11)12)59-94(85)103(19,20)90(81)55-64;/h21-23,25-59H,1-20H3;/q-1;.
What are the key properties of 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?
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 has a molecular weight of 1542.14 g/mol, XLogP of 28.12, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59512917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).