(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-isocyanobenzo[f]isoquinoline;iridium

C37H39IrN2O2- — CID 171576474

About (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-isocyanobenzo[f]isoquinoline;iridium

(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-isocyanobenzo[f]isoquinoline;iridium (PubChem CID 171576474) has the molecular formula C37H39IrN2O2- and a molecular weight of 735.95 g/mol. Its IUPAC name is (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-isocyanobenzo[f]isoquinoline;iridium.

Molecular Properties

• Compound Name: (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-isocyanobenzo[f]isoquinoline;iridium
• PubChem CID: 171576474
• Molecular Formula: C37H39IrN2O2-
• Molecular Weight: 735.95 g/mol
• Exact Mass: 736.26
• IUPAC Name: (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-isocyanobenzo[f]isoquinoline;iridium
• SMILES: O=C(/C=C(\O)C1CCCCC1)C1CCCCC1.[C-]#[N+]c1ccc2c(ccc3c(-c4[c-]c(C)cc(C)c4)nccc32)c1.[Ir]
• InChI: InChI=1S/C22H15N2.C15H24O2.Ir/c1-14-10-15(2)12-17(11-14)22-21-6-4-16-13-18(23-3)5-7-19(16)20(21)8-9-24-22;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h4-11,13H,1-2H3;11-13,16H,1-10H2;/q-1;;/b;14-11-
• InChIKey: BJPDCZMROZIIMQ-CKWHXWLXSA-N
• XLogP: 10.18
• TPSA: 54.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.95
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-isocyanobenzo[f]isoquinoline;iridium?

The IUPAC name of (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-isocyanobenzo[f]isoquinoline;iridium (CID 171576474) is (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-isocyanobenzo[f]isoquinoline;iridium.

What is the SMILES notation for (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-isocyanobenzo[f]isoquinoline;iridium?

The canonical SMILES for (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-isocyanobenzo[f]isoquinoline;iridium is O=C(/C=C(\O)C1CCCCC1)C1CCCCC1.[C-]#[N+]c1ccc2c(ccc3c(-c4[c-]c(C)cc(C)c4)nccc32)c1.[Ir].

What is the InChIKey of (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-isocyanobenzo[f]isoquinoline;iridium?

The InChIKey is BJPDCZMROZIIMQ-CKWHXWLXSA-N. The full InChI is InChI=1S/C22H15N2.C15H24O2.Ir/c1-14-10-15(2)12-17(11-14)22-21-6-4-16-13-18(23-3)5-7-19(16)20(21)8-9-24-22;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h4-11,13H,1-2H3;11-13,16H,1-10H2;/q-1;;/b;14-11-;.

What are the key properties of (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-isocyanobenzo[f]isoquinoline;iridium?

(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-isocyanobenzo[f]isoquinoline;iridium has a molecular weight of 735.95 g/mol, XLogP of 10.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-isocyanobenzo[f]isoquinoline;iridium is sourced from PubChem (CID 171576474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).