(Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium;2-methyl-8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline

C46H57IrN2O2- — CID 162692696

IUPAC(Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium;2-methyl-8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline
SMILESCC(C)(C)C(=O)/C=C(\O)C12CC3CC(CC(C3)C1)C2.Cc1nc(-c2[c-]ccc3c2CCCC3)c2ccc3cc(C(C)C)cc(C(C)C)c3c2n1.[Ir]
InChIInChI=1S/C29H31N2.C17H26O2.Ir/c1-17(2)22-15-21-13-14-25-28(24-12-8-10-20-9-6-7-11-23(20)24)30-19(5)31-29(25)27(21)26(16-22)18(3)4;1-16(2,3)14(18)7-15(19)17-8-11-4-12(9-17)6-13(5-11)10-17;/h8,10,13-18H,6-7,9,11H2,1-5H3;7,11-13,19H,4-6,8-10H2,1-3H3;/q-1;;/b;15-7-;
InChIKeyLCXZTALYSMUVIN-GISKFISRSA-N
MW862.19 g/mol
LogP11.94
Rot. Bonds5

About (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium;2-methyl-8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline

(Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium;2-methyl-8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline (PubChem CID 162692696) has the molecular formula C46H57IrN2O2- and a molecular weight of 862.19 g/mol. Its IUPAC name is (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium;2-methyl-8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline.

Molecular Properties

Compound Name(Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium;2-methyl-8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline
PubChem CID162692696
Molecular FormulaC46H57IrN2O2-
Molecular Weight862.19 g/mol
Exact Mass862.41
IUPAC Name(Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium;2-methyl-8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline
SMILESCC(C)(C)C(=O)/C=C(\O)C12CC3CC(CC(C3)C1)C2.Cc1nc(-c2[c-]ccc3c2CCCC3)c2ccc3cc(C(C)C)cc(C(C)C)c3c2n1.[Ir]
InChIInChI=1S/C29H31N2.C17H26O2.Ir/c1-17(2)22-15-21-13-14-25-28(24-12-8-10-20-9-6-7-11-23(20)24)30-19(5)31-29(25)27(21)26(16-22)18(3)4;1-16(2,3)14(18)7-15(19)17-8-11-4-12(9-17)6-13(5-11)10-17;/h8,10,13-18H,6-7,9,11H2,1-5H3;7,11-13,19H,4-6,8-10H2,1-3H3;/q-1;;/b;15-7-;
InChIKeyLCXZTALYSMUVIN-GISKFISRSA-N
XLogP11.94
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.19
LogP ≤ 511.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium;2-methyl-8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium;2-methyl-8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline?
The IUPAC name of (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium;2-methyl-8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline (CID 162692696) is (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium;2-methyl-8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline.
What is the SMILES notation for (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium;2-methyl-8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline?
The canonical SMILES for (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium;2-methyl-8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline is CC(C)(C)C(=O)/C=C(\O)C12CC3CC(CC(C3)C1)C2.Cc1nc(-c2[c-]ccc3c2CCCC3)c2ccc3cc(C(C)C)cc(C(C)C)c3c2n1.[Ir].
What is the InChIKey of (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium;2-methyl-8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline?
The InChIKey is LCXZTALYSMUVIN-GISKFISRSA-N. The full InChI is InChI=1S/C29H31N2.C17H26O2.Ir/c1-17(2)22-15-21-13-14-25-28(24-12-8-10-20-9-6-7-11-23(20)24)30-19(5)31-29(25)27(21)26(16-22)18(3)4;1-16(2,3)14(18)7-15(19)17-8-11-4-12(9-17)6-13(5-11)10-17;/h8,10,13-18H,6-7,9,11H2,1-5H3;7,11-13,19H,4-6,8-10H2,1-3H3;/q-1;;/b;15-7-;.
What are the key properties of (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium;2-methyl-8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline?
(Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium;2-methyl-8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline has a molecular weight of 862.19 g/mol, XLogP of 11.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium;2-methyl-8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline is sourced from PubChem (CID 162692696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).