4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-isocyanoquinazoline-8-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C37H41IrN4O2- — CID 164783306

About 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-isocyanoquinazoline-8-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-isocyanoquinazoline-8-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 164783306) has the molecular formula C37H41IrN4O2- and a molecular weight of 765.98 g/mol. Its IUPAC name is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-isocyanoquinazoline-8-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-isocyanoquinazoline-8-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 164783306
• Molecular Formula: C37H41IrN4O2-
• Molecular Weight: 765.98 g/mol
• Exact Mass: 766.29
• IUPAC Name: 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-isocyanoquinazoline-8-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.[C-]#[N+]c1cc(C#N)c2ncnc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)c2c1.[Ir]
• InChI: InChI=1S/C24H17N4.C13H24O2.Ir/c1-24(2,3)21-11-16(9-15-7-5-6-8-19(15)21)22-20-12-18(26-4)10-17(13-25)23(20)28-14-27-22;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-8,10-12,14H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: NOFFYHJKLROEON-DZTQYQPZSA-N
• XLogP: 9.84
• TPSA: 91.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.98
LogP ≤ 5	9.84
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 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-isocyanoquinazoline-8-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-isocyanoquinazoline-8-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 164783306) is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-isocyanoquinazoline-8-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

What is the SMILES notation for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-isocyanoquinazoline-8-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The canonical SMILES for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-isocyanoquinazoline-8-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[C-]#[N+]c1cc(C#N)c2ncnc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)c2c1.[Ir].

What is the InChIKey of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-isocyanoquinazoline-8-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The InChIKey is NOFFYHJKLROEON-DZTQYQPZSA-N. The full InChI is InChI=1S/C24H17N4.C13H24O2.Ir/c1-24(2,3)21-11-16(9-15-7-5-6-8-19(15)21)22-20-12-18(26-4)10-17(13-25)23(20)28-14-27-22;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-8,10-12,14H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

What are the key properties of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-isocyanoquinazoline-8-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-isocyanoquinazoline-8-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 765.98 g/mol, XLogP of 9.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-isocyanoquinazoline-8-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 164783306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).