4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(4-methylphenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

C38H35IrN2O2- — CID 176751471

About 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(4-methylphenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(4-methylphenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 176751471) has the molecular formula C38H35IrN2O2- and a molecular weight of 743.93 g/mol. Its IUPAC name is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(4-methylphenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(4-methylphenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 176751471
• Molecular Formula: C38H35IrN2O2-
• Molecular Weight: 743.93 g/mol
• Exact Mass: 744.23
• IUPAC Name: 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(4-methylphenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.Cc1ccc(-c2ccc3c(c2)ncc2c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)nccc23)cc1.[Ir]
• InChI: InChI=1S/C33H27N2.C5H8O2.Ir/c1-21-9-11-22(12-10-21)23-13-14-28-27-15-16-34-32(29(27)20-35-31(28)19-23)25-17-24-7-5-6-8-26(24)30(18-25)33(2,3)4;1-4(6)3-5(2)7;/h5-16,18-20H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: XDXWBSHLKQYEGQ-LWFKIUJUSA-N
• XLogP: 9.71
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.93
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(4-methylphenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(4-methylphenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 176751471) is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(4-methylphenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(4-methylphenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(4-methylphenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1ccc(-c2ccc3c(c2)ncc2c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)nccc23)cc1.[Ir].

What is the InChIKey of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(4-methylphenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is XDXWBSHLKQYEGQ-LWFKIUJUSA-N. The full InChI is InChI=1S/C33H27N2.C5H8O2.Ir/c1-21-9-11-22(12-10-21)23-13-14-28-27-15-16-34-32(29(27)20-35-31(28)19-23)25-17-24-7-5-6-8-26(24)30(18-25)33(2,3)4;1-4(6)3-5(2)7;/h5-16,18-20H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(4-methylphenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(4-methylphenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 743.93 g/mol, XLogP of 9.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(4-methylphenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 176751471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).