6-(3H-1-benzothiophen-3-id-2-yl)phenanthridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

C26H21IrNO2S — CID 58400323

IUPAC6-(3H-1-benzothiophen-3-id-2-yl)phenanthridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILES[H]/[O+]=C(C)/C=C(/C)O.[Ir].[c-]1c(-c2nc3ccccc3c3ccccc23)sc2ccccc12
InChIInChI=1S/C21H12NS.C5H8O2.Ir/c1-6-12-19-14(7-1)13-20(23-19)21-17-10-3-2-8-15(17)16-9-4-5-11-18(16)22-21;1-4(6)3-5(2)7;/h1-12H;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyDNPOIDIVEAIKAG-LWFKIUJUSA-O
MW603.74 g/mol
LogP7.08
Rot. Bonds2

About 6-(3H-1-benzothiophen-3-id-2-yl)phenanthridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

6-(3H-1-benzothiophen-3-id-2-yl)phenanthridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (PubChem CID 58400323) has the molecular formula C26H21IrNO2S and a molecular weight of 603.74 g/mol. Its IUPAC name is 6-(3H-1-benzothiophen-3-id-2-yl)phenanthridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.

Molecular Properties

Compound Name6-(3H-1-benzothiophen-3-id-2-yl)phenanthridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
PubChem CID58400323
Molecular FormulaC26H21IrNO2S
Molecular Weight603.74 g/mol
Exact Mass604.09
IUPAC Name6-(3H-1-benzothiophen-3-id-2-yl)phenanthridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILES[H]/[O+]=C(C)/C=C(/C)O.[Ir].[c-]1c(-c2nc3ccccc3c3ccccc23)sc2ccccc12
InChIInChI=1S/C21H12NS.C5H8O2.Ir/c1-6-12-19-14(7-1)13-20(23-19)21-17-10-3-2-8-15(17)16-9-4-5-11-18(16)22-21;1-4(6)3-5(2)7;/h1-12H;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyDNPOIDIVEAIKAG-LWFKIUJUSA-O
XLogP7.08
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.74
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3H-1-benzothiophen-3-id-2-yl)phenanthridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The IUPAC name of 6-(3H-1-benzothiophen-3-id-2-yl)phenanthridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (CID 58400323) is 6-(3H-1-benzothiophen-3-id-2-yl)phenanthridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.
What is the SMILES notation for 6-(3H-1-benzothiophen-3-id-2-yl)phenanthridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The canonical SMILES for 6-(3H-1-benzothiophen-3-id-2-yl)phenanthridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is [H]/[O+]=C(C)/C=C(/C)O.[Ir].[c-]1c(-c2nc3ccccc3c3ccccc23)sc2ccccc12.
What is the InChIKey of 6-(3H-1-benzothiophen-3-id-2-yl)phenanthridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The InChIKey is DNPOIDIVEAIKAG-LWFKIUJUSA-O. The full InChI is InChI=1S/C21H12NS.C5H8O2.Ir/c1-6-12-19-14(7-1)13-20(23-19)21-17-10-3-2-8-15(17)16-9-4-5-11-18(16)22-21;1-4(6)3-5(2)7;/h1-12H;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;.
What are the key properties of 6-(3H-1-benzothiophen-3-id-2-yl)phenanthridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
6-(3H-1-benzothiophen-3-id-2-yl)phenanthridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium has a molecular weight of 603.74 g/mol, XLogP of 7.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3H-1-benzothiophen-3-id-2-yl)phenanthridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is sourced from PubChem (CID 58400323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).