8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

C30H33IrNO2 — CID 177091806

About 8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (PubChem CID 177091806) has the molecular formula C30H33IrNO2 and a molecular weight of 631.82 g/mol. Its IUPAC name is 8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.

Molecular Properties

• Compound Name: 8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
• PubChem CID: 177091806
• Molecular Formula: C30H33IrNO2
• Molecular Weight: 631.82 g/mol
• Exact Mass: 632.21
• IUPAC Name: 8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
• SMILES: Cc1[c-]c(-c2nccc3c2ccc2cc(C(C)(C)C)ccc23)cc(C)c1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
• InChI: InChI=1S/C25H24N.C5H8O2.Ir/c1-16-12-17(2)14-19(13-16)24-23-8-6-18-15-20(25(3,4)5)7-9-21(18)22(23)10-11-26-24;1-4(6)3-5(2)7;/h6-13,15H,1-5H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-
• InChIKey: CDJHFGNZLXSLJI-LWFKIUJUSA-O
• XLogP: 7.78
• TPSA: 54.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.82
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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'}

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?

The IUPAC name of 8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (CID 177091806) is 8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.

What is the SMILES notation for 8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?

The canonical SMILES for 8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is Cc1[c-]c(-c2nccc3c2ccc2cc(C(C)(C)C)ccc23)cc(C)c1.[H]/[O+]=C(C)/C=C(/C)O.[Ir].

What is the InChIKey of 8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?

The InChIKey is CDJHFGNZLXSLJI-LWFKIUJUSA-O. The full InChI is InChI=1S/C25H24N.C5H8O2.Ir/c1-16-12-17(2)14-19(13-16)24-23-8-6-18-15-20(25(3,4)5)7-9-21(18)22(23)10-11-26-24;1-4(6)3-5(2)7;/h6-13,15H,1-5H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;.

What are the key properties of 8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?

8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium has a molecular weight of 631.82 g/mol, XLogP of 7.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is sourced from PubChem (CID 177091806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).