[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;3-octyl-9-[4-[4-[3-[6-(3-pyridin-2-ylbenzene-4-id-1-yl)hexyl]carbazol-9-yl]phenyl]phenyl]carbazole

C66H67IrN3O2 — CID 58695289

IUPAC[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;3-octyl-9-[4-[4-[3-[6-(3-pyridin-2-ylbenzene-4-id-1-yl)hexyl]carbazol-9-yl]phenyl]phenyl]carbazole
SMILESCCCCCCCCc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4cc(CCCCCCc5cc[c-]c(-c6ccccn6)c5)ccc43)cc2)cc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C61H58N3.C5H8O2.Ir/c1-2-3-4-5-6-9-20-46-29-39-60-55(43-46)53-24-12-14-27-58(53)63(60)51-35-31-48(32-36-51)49-33-37-52(38-34-49)64-59-28-15-13-25-54(59)56-44-47(30-40-61(56)64)21-11-8-7-10-19-45-22-18-23-50(42-45)57-26-16-17-41-62-57;1-4(6)3-5(2)7;/h12-18,22,24-44H,2-11,19-21H2,1H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyRAKSTVLSMBUZSU-LWFKIUJUSA-O
MW1126.50 g/mol
LogP17.67
Rot. Bonds19

About [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;3-octyl-9-[4-[4-[3-[6-(3-pyridin-2-ylbenzene-4-id-1-yl)hexyl]carbazol-9-yl]phenyl]phenyl]carbazole

[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;3-octyl-9-[4-[4-[3-[6-(3-pyridin-2-ylbenzene-4-id-1-yl)hexyl]carbazol-9-yl]phenyl]phenyl]carbazole (PubChem CID 58695289) has the molecular formula C66H67IrN3O2 and a molecular weight of 1126.50 g/mol. Its IUPAC name is [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;3-octyl-9-[4-[4-[3-[6-(3-pyridin-2-ylbenzene-4-id-1-yl)hexyl]carbazol-9-yl]phenyl]phenyl]carbazole.

Molecular Properties

Compound Name[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;3-octyl-9-[4-[4-[3-[6-(3-pyridin-2-ylbenzene-4-id-1-yl)hexyl]carbazol-9-yl]phenyl]phenyl]carbazole
PubChem CID58695289
Molecular FormulaC66H67IrN3O2
Molecular Weight1126.50 g/mol
Exact Mass1126.49
IUPAC Name[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;3-octyl-9-[4-[4-[3-[6-(3-pyridin-2-ylbenzene-4-id-1-yl)hexyl]carbazol-9-yl]phenyl]phenyl]carbazole
SMILESCCCCCCCCc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4cc(CCCCCCc5cc[c-]c(-c6ccccn6)c5)ccc43)cc2)cc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C61H58N3.C5H8O2.Ir/c1-2-3-4-5-6-9-20-46-29-39-60-55(43-46)53-24-12-14-27-58(53)63(60)51-35-31-48(32-36-51)49-33-37-52(38-34-49)64-59-28-15-13-25-54(59)56-44-47(30-40-61(56)64)21-11-8-7-10-19-45-22-18-23-50(42-45)57-26-16-17-41-62-57;1-4(6)3-5(2)7;/h12-18,22,24-44H,2-11,19-21H2,1H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyRAKSTVLSMBUZSU-LWFKIUJUSA-O
XLogP17.67
TPSA64.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001126.50
LogP ≤ 517.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;3-octyl-9-[4-[4-[3-[6-(3-pyridin-2-ylbenzene-4-id-1-yl)hexyl]carbazol-9-yl]phenyl]phenyl]carbazole?
The IUPAC name of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;3-octyl-9-[4-[4-[3-[6-(3-pyridin-2-ylbenzene-4-id-1-yl)hexyl]carbazol-9-yl]phenyl]phenyl]carbazole (CID 58695289) is [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;3-octyl-9-[4-[4-[3-[6-(3-pyridin-2-ylbenzene-4-id-1-yl)hexyl]carbazol-9-yl]phenyl]phenyl]carbazole.
What is the SMILES notation for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;3-octyl-9-[4-[4-[3-[6-(3-pyridin-2-ylbenzene-4-id-1-yl)hexyl]carbazol-9-yl]phenyl]phenyl]carbazole?
The canonical SMILES for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;3-octyl-9-[4-[4-[3-[6-(3-pyridin-2-ylbenzene-4-id-1-yl)hexyl]carbazol-9-yl]phenyl]phenyl]carbazole is CCCCCCCCc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4cc(CCCCCCc5cc[c-]c(-c6ccccn6)c5)ccc43)cc2)cc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir].
What is the InChIKey of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;3-octyl-9-[4-[4-[3-[6-(3-pyridin-2-ylbenzene-4-id-1-yl)hexyl]carbazol-9-yl]phenyl]phenyl]carbazole?
The InChIKey is RAKSTVLSMBUZSU-LWFKIUJUSA-O. The full InChI is InChI=1S/C61H58N3.C5H8O2.Ir/c1-2-3-4-5-6-9-20-46-29-39-60-55(43-46)53-24-12-14-27-58(53)63(60)51-35-31-48(32-36-51)49-33-37-52(38-34-49)64-59-28-15-13-25-54(59)56-44-47(30-40-61(56)64)21-11-8-7-10-19-45-22-18-23-50(42-45)57-26-16-17-41-62-57;1-4(6)3-5(2)7;/h12-18,22,24-44H,2-11,19-21H2,1H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;.
What are the key properties of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;3-octyl-9-[4-[4-[3-[6-(3-pyridin-2-ylbenzene-4-id-1-yl)hexyl]carbazol-9-yl]phenyl]phenyl]carbazole?
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;3-octyl-9-[4-[4-[3-[6-(3-pyridin-2-ylbenzene-4-id-1-yl)hexyl]carbazol-9-yl]phenyl]phenyl]carbazole has a molecular weight of 1126.50 g/mol, XLogP of 17.67, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;3-octyl-9-[4-[4-[3-[6-(3-pyridin-2-ylbenzene-4-id-1-yl)hexyl]carbazol-9-yl]phenyl]phenyl]carbazole is sourced from PubChem (CID 58695289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).