5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-20-methyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C56H58IrN3O2- — CID 164939577

About 5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-20-methyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-20-methyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 164939577) has the molecular formula C56H58IrN3O2- and a molecular weight of 997.32 g/mol. Its IUPAC name is 5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-20-methyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-20-methyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 164939577
• Molecular Formula: C56H58IrN3O2-
• Molecular Weight: 997.32 g/mol
• Exact Mass: 997.42
• IUPAC Name: 5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-20-methyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cn1c2ccccc2c2ccccc2c2cc(-c3cc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncn3)ccc2c2ccccc21.[Ir]
• InChI: InChI=1S/C43H34N3.C13H24O2.Ir/c1-43(2,3)38-25-30(23-28-13-5-6-14-31(28)38)40-26-39(44-27-45-40)29-21-22-34-36-18-10-12-20-42(36)46(4)41-19-11-9-17-35(41)32-15-7-8-16-33(32)37(34)24-29;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-22,24-27H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: VJFINFQQUNQRBP-DZTQYQPZSA-N
• XLogP: 15.00
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.32
LogP ≤ 5	15.00
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-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-20-methyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of 5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-20-methyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 164939577) is 5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-20-methyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

What is the SMILES notation for 5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-20-methyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The canonical SMILES for 5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-20-methyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cn1c2ccccc2c2ccccc2c2cc(-c3cc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncn3)ccc2c2ccccc21.[Ir].

What is the InChIKey of 5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-20-methyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The InChIKey is VJFINFQQUNQRBP-DZTQYQPZSA-N. The full InChI is InChI=1S/C43H34N3.C13H24O2.Ir/c1-43(2,3)38-25-30(23-28-13-5-6-14-31(28)38)40-26-39(44-27-45-40)29-21-22-34-36-18-10-12-20-42(36)46(4)41-19-11-9-17-35(41)32-15-7-8-16-33(32)37(34)24-29;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-22,24-27H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

What are the key properties of 5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-20-methyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-20-methyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 997.32 g/mol, XLogP of 15.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-20-methyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 164939577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).