5-[4-[(6-tert-butylnaphthalen-2-yl)methyl]-2-pyridinyl]-7-methyl-4H-furo[3,2-h]quinolin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium

C37H35IrN2O3- — CID 176757130

About 5-[4-[(6-tert-butylnaphthalen-2-yl)methyl]-2-pyridinyl]-7-methyl-4H-furo[3,2-h]quinolin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium

5-[4-[(6-tert-butylnaphthalen-2-yl)methyl]-2-pyridinyl]-7-methyl-4H-furo[3,2-h]quinolin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 176757130) has the molecular formula C37H35IrN2O3- and a molecular weight of 747.92 g/mol. Its IUPAC name is 5-[4-[(6-tert-butylnaphthalen-2-yl)methyl]-2-pyridinyl]-7-methyl-4H-furo[3,2-h]quinolin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 5-[4-[(6-tert-butylnaphthalen-2-yl)methyl]-2-pyridinyl]-7-methyl-4H-furo[3,2-h]quinolin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 176757130
• Molecular Formula: C37H35IrN2O3-
• Molecular Weight: 747.92 g/mol
• Exact Mass: 748.23
• IUPAC Name: 5-[4-[(6-tert-butylnaphthalen-2-yl)methyl]-2-pyridinyl]-7-methyl-4H-furo[3,2-h]quinolin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.Cc1cnc2c(c1)c(-c1cc(Cc3ccc4cc(C(C)(C)C)ccc4c3)ccn1)[c-]c1ccoc12.[Ir]
• InChI: InChI=1S/C32H27N2O.C5H8O2.Ir/c1-20-13-28-27(18-25-10-12-35-31(25)30(28)34-19-20)29-16-22(9-11-33-29)14-21-5-6-24-17-26(32(2,3)4)8-7-23(24)15-21;1-4(6)3-5(2)7;/h5-13,15-17,19H,14H2,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: FMDXZHMBGVILJM-LWFKIUJUSA-N
• XLogP: 9.23
• TPSA: 76.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.92
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(6-tert-butylnaphthalen-2-yl)methyl]-2-pyridinyl]-7-methyl-4H-furo[3,2-h]quinolin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 5-[4-[(6-tert-butylnaphthalen-2-yl)methyl]-2-pyridinyl]-7-methyl-4H-furo[3,2-h]quinolin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 176757130) is 5-[4-[(6-tert-butylnaphthalen-2-yl)methyl]-2-pyridinyl]-7-methyl-4H-furo[3,2-h]quinolin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for 5-[4-[(6-tert-butylnaphthalen-2-yl)methyl]-2-pyridinyl]-7-methyl-4H-furo[3,2-h]quinolin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for 5-[4-[(6-tert-butylnaphthalen-2-yl)methyl]-2-pyridinyl]-7-methyl-4H-furo[3,2-h]quinolin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1cnc2c(c1)c(-c1cc(Cc3ccc4cc(C(C)(C)C)ccc4c3)ccn1)[c-]c1ccoc12.[Ir].

What is the InChIKey of 5-[4-[(6-tert-butylnaphthalen-2-yl)methyl]-2-pyridinyl]-7-methyl-4H-furo[3,2-h]quinolin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is FMDXZHMBGVILJM-LWFKIUJUSA-N. The full InChI is InChI=1S/C32H27N2O.C5H8O2.Ir/c1-20-13-28-27(18-25-10-12-35-31(25)30(28)34-19-20)29-16-22(9-11-33-29)14-21-5-6-24-17-26(32(2,3)4)8-7-23(24)15-21;1-4(6)3-5(2)7;/h5-13,15-17,19H,14H2,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of 5-[4-[(6-tert-butylnaphthalen-2-yl)methyl]-2-pyridinyl]-7-methyl-4H-furo[3,2-h]quinolin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium?

5-[4-[(6-tert-butylnaphthalen-2-yl)methyl]-2-pyridinyl]-7-methyl-4H-furo[3,2-h]quinolin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 747.92 g/mol, XLogP of 9.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(6-tert-butylnaphthalen-2-yl)methyl]-2-pyridinyl]-7-methyl-4H-furo[3,2-h]quinolin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 176757130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).