3-(9,9-dioctyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

C43H55IrNO2 — CID 59798588

IUPAC3-(9,9-dioctyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2c[c-]c(-c3cc4ccccc4cn3)cc21.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C38H46N.C5H8O2.Ir/c1-3-5-7-9-11-17-25-38(26-18-12-10-8-6-4-2)35-22-16-15-21-33(35)34-24-23-31(27-36(34)38)37-28-30-19-13-14-20-32(30)29-39-37;1-4(6)3-5(2)7;/h13-16,19-22,24,27-29H,3-12,17-18,25-26H2,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyGQPJKBWIRCMXOQ-LWFKIUJUSA-O
MW810.13 g/mol
LogP12.48
Rot. Bonds16

About 3-(9,9-dioctyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

3-(9,9-dioctyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (PubChem CID 59798588) has the molecular formula C43H55IrNO2 and a molecular weight of 810.13 g/mol. Its IUPAC name is 3-(9,9-dioctyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.

Molecular Properties

Compound Name3-(9,9-dioctyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
PubChem CID59798588
Molecular FormulaC43H55IrNO2
Molecular Weight810.13 g/mol
Exact Mass810.39
IUPAC Name3-(9,9-dioctyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2c[c-]c(-c3cc4ccccc4cn3)cc21.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C38H46N.C5H8O2.Ir/c1-3-5-7-9-11-17-25-38(26-18-12-10-8-6-4-2)35-22-16-15-21-33(35)34-24-23-31(27-36(34)38)37-28-30-19-13-14-20-32(30)29-39-37;1-4(6)3-5(2)7;/h13-16,19-22,24,27-29H,3-12,17-18,25-26H2,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyGQPJKBWIRCMXOQ-LWFKIUJUSA-O
XLogP12.48
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.13
LogP ≤ 512.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride
CID 16195929
(3Z)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindolin-2-ylidene)acetone;chloride
CID 2480411
Bis[2-(1-isoquinolinyl)phenyl](2,2,6,6-tetramethyl-3,5-heptanedionato)iridium
CID 172907499
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
CID 57739186
(Z)-4-hydroxypent-3-en-2-one;platinum;2-[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine
CID 57872557
2-[4-[2,6-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 57873001
iridium;1-phenylisoquinoline;(Z)-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-6-hydroxynon-5-en-4-one
CID 58351400
(Z)-1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline
CID 58351402
(Z)-4-hydroxypent-3-en-2-one;2-[3-methyl-4-[2-methyl-6-(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine;platinum
CID 58401890
CID 58810983
CID 58810983
CID 58810991
CID 58810991
6-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5,5-dimethyl-3-phenyl-4-pyridin-2-yl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 58983181

Frequently Asked Questions

What is the IUPAC name of 3-(9,9-dioctyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The IUPAC name of 3-(9,9-dioctyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (CID 59798588) is 3-(9,9-dioctyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.
What is the SMILES notation for 3-(9,9-dioctyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The canonical SMILES for 3-(9,9-dioctyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2c[c-]c(-c3cc4ccccc4cn3)cc21.[H]/[O+]=C(C)/C=C(/C)O.[Ir].
What is the InChIKey of 3-(9,9-dioctyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The InChIKey is GQPJKBWIRCMXOQ-LWFKIUJUSA-O. The full InChI is InChI=1S/C38H46N.C5H8O2.Ir/c1-3-5-7-9-11-17-25-38(26-18-12-10-8-6-4-2)35-22-16-15-21-33(35)34-24-23-31(27-36(34)38)37-28-30-19-13-14-20-32(30)29-39-37;1-4(6)3-5(2)7;/h13-16,19-22,24,27-29H,3-12,17-18,25-26H2,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;.
What are the key properties of 3-(9,9-dioctyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
3-(9,9-dioctyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium has a molecular weight of 810.13 g/mol, XLogP of 12.48, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,9-dioctyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is sourced from PubChem (CID 59798588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).