15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-20-methyl-16,20-diazapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C51H55IrN2O2- — CID 164939630

IUPAC15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-20-methyl-16,20-diazapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cn1c2ccccc2c2ccccc2c2ccccc2c2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc21.[Ir]
InChIInChI=1S/C38H31N2.C13H24O2.Ir/c1-38(2,3)33-24-26(23-25-13-5-6-14-27(25)33)37-36-32-19-10-9-17-30(32)28-15-7-8-16-29(28)31-18-11-12-20-34(31)40(4)35(36)21-22-39-37;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-22,24H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyKSRVBHLJFYADSC-DZTQYQPZSA-N
MW920.23 g/mol
LogP13.94
Rot. Bonds8

About 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-20-methyl-16,20-diazapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-20-methyl-16,20-diazapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 164939630) has the molecular formula C51H55IrN2O2- and a molecular weight of 920.23 g/mol. Its IUPAC name is 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-20-methyl-16,20-diazapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-20-methyl-16,20-diazapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID164939630
Molecular FormulaC51H55IrN2O2-
Molecular Weight920.23 g/mol
Exact Mass920.39
IUPAC Name15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-20-methyl-16,20-diazapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cn1c2ccccc2c2ccccc2c2ccccc2c2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc21.[Ir]
InChIInChI=1S/C38H31N2.C13H24O2.Ir/c1-38(2,3)33-24-26(23-25-13-5-6-14-27(25)33)37-36-32-19-10-9-17-30(32)28-15-7-8-16-29(28)31-18-11-12-20-34(31)40(4)35(36)21-22-39-37;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-22,24H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyKSRVBHLJFYADSC-DZTQYQPZSA-N
XLogP13.94
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.23
LogP ≤ 513.94
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'}

Analyze 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-20-methyl-16,20-diazapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium with MolForge

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Related Compounds

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
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-2,8-phenanthroline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156667177
13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-methyl-11,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168816700
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-9-phenylphosphindolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 172528301
3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylpyrazino[2,3-b]pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153439435
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760269
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6,6,8,8-tetramethyl-7H-cyclopenta[g]isoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176812410
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzotellurolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164733562
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 166020500
[3-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-c]pyridin-2-yl]-5-trimethylsilylphenyl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660672
4-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]furo[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171741735
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-tri(propan-2-yl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 172542911

Frequently Asked Questions

What is the IUPAC name of 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-20-methyl-16,20-diazapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-20-methyl-16,20-diazapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 164939630) is 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-20-methyl-16,20-diazapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-20-methyl-16,20-diazapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-20-methyl-16,20-diazapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cn1c2ccccc2c2ccccc2c2ccccc2c2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc21.[Ir].
What is the InChIKey of 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-20-methyl-16,20-diazapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is KSRVBHLJFYADSC-DZTQYQPZSA-N. The full InChI is InChI=1S/C38H31N2.C13H24O2.Ir/c1-38(2,3)33-24-26(23-25-13-5-6-14-27(25)33)37-36-32-19-10-9-17-30(32)28-15-7-8-16-29(28)31-18-11-12-20-34(31)40(4)35(36)21-22-39-37;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-22,24H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-20-methyl-16,20-diazapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-20-methyl-16,20-diazapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 920.23 g/mol, XLogP of 13.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-20-methyl-16,20-diazapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 164939630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).