bis(1-(9,9-dibutyl-3H-fluoren-3-id-2-yl)isoquinoline);(Z)-4-hydroxypent-3-en-2-one;iridium

C65H68IrN2O2-2 — CID 58556198

IUPACbis(1-(9,9-dibutyl-3H-fluoren-3-id-2-yl)isoquinoline);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.CCCCC1(CCCC)c2ccccc2-c2c[c-]c(-c3nccc4ccccc34)cc21.CCCCC1(CCCC)c2ccccc2-c2c[c-]c(-c3nccc4ccccc34)cc21.[Ir]
InChIInChI=1S/2C30H30N.C5H8O2.Ir/c2*1-3-5-18-30(19-6-4-2)27-14-10-9-13-25(27)26-16-15-23(21-28(26)30)29-24-12-8-7-11-22(24)17-20-31-29;1-4(6)3-5(2)7;/h2*7-14,16-17,20-21H,3-6,18-19H2,1-2H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyVCEHPVRFIJRHNB-DVACKJPTSA-N
MW1101.49 g/mol
LogP17.73
Rot. Bonds15

About bis(1-(9,9-dibutyl-3H-fluoren-3-id-2-yl)isoquinoline);(Z)-4-hydroxypent-3-en-2-one;iridium

bis(1-(9,9-dibutyl-3H-fluoren-3-id-2-yl)isoquinoline);(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 58556198) has the molecular formula C65H68IrN2O2-2 and a molecular weight of 1101.49 g/mol. Its IUPAC name is bis(1-(9,9-dibutyl-3H-fluoren-3-id-2-yl)isoquinoline);(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Namebis(1-(9,9-dibutyl-3H-fluoren-3-id-2-yl)isoquinoline);(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID58556198
Molecular FormulaC65H68IrN2O2-2
Molecular Weight1101.49 g/mol
Exact Mass1101.49
IUPAC Namebis(1-(9,9-dibutyl-3H-fluoren-3-id-2-yl)isoquinoline);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.CCCCC1(CCCC)c2ccccc2-c2c[c-]c(-c3nccc4ccccc34)cc21.CCCCC1(CCCC)c2ccccc2-c2c[c-]c(-c3nccc4ccccc34)cc21.[Ir]
InChIInChI=1S/2C30H30N.C5H8O2.Ir/c2*1-3-5-18-30(19-6-4-2)27-14-10-9-13-25(27)26-16-15-23(21-28(26)30)29-24-12-8-7-11-22(24)17-20-31-29;1-4(6)3-5(2)7;/h2*7-14,16-17,20-21H,3-6,18-19H2,1-2H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyVCEHPVRFIJRHNB-DVACKJPTSA-N
XLogP17.73
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.49
LogP ≤ 517.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-(9,9-dibutyl-3H-fluoren-3-id-2-yl)isoquinoline);(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of bis(1-(9,9-dibutyl-3H-fluoren-3-id-2-yl)isoquinoline);(Z)-4-hydroxypent-3-en-2-one;iridium (CID 58556198) is bis(1-(9,9-dibutyl-3H-fluoren-3-id-2-yl)isoquinoline);(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for bis(1-(9,9-dibutyl-3H-fluoren-3-id-2-yl)isoquinoline);(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for bis(1-(9,9-dibutyl-3H-fluoren-3-id-2-yl)isoquinoline);(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.CCCCC1(CCCC)c2ccccc2-c2c[c-]c(-c3nccc4ccccc34)cc21.CCCCC1(CCCC)c2ccccc2-c2c[c-]c(-c3nccc4ccccc34)cc21.[Ir].
What is the InChIKey of bis(1-(9,9-dibutyl-3H-fluoren-3-id-2-yl)isoquinoline);(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is VCEHPVRFIJRHNB-DVACKJPTSA-N. The full InChI is InChI=1S/2C30H30N.C5H8O2.Ir/c2*1-3-5-18-30(19-6-4-2)27-14-10-9-13-25(27)26-16-15-23(21-28(26)30)29-24-12-8-7-11-22(24)17-20-31-29;1-4(6)3-5(2)7;/h2*7-14,16-17,20-21H,3-6,18-19H2,1-2H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of bis(1-(9,9-dibutyl-3H-fluoren-3-id-2-yl)isoquinoline);(Z)-4-hydroxypent-3-en-2-one;iridium?
bis(1-(9,9-dibutyl-3H-fluoren-3-id-2-yl)isoquinoline);(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 1101.49 g/mol, XLogP of 17.73, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(9,9-dibutyl-3H-fluoren-3-id-2-yl)isoquinoline);(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 58556198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).