1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C77H90IrN2O2Se2-2 — CID 165160722

IUPAC1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC1(C)CCC(c2ccc3c(c2)[se]c2c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)nccc23)CC1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c(CC(C)(C)C)ccc2c1[se]c1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir]
InChIInChI=1S/C33H34NSe.C31H32NSe.C13H24O2.Ir/c1-32(2,3)28-19-24(18-23-8-6-7-9-25(23)28)30-31-27(14-17-34-30)26-11-10-22(20-29(26)35-31)21-12-15-33(4,5)16-13-21;1-19-21(18-30(2,3)4)12-13-24-25-14-15-32-27(29(25)33-28(19)24)22-16-20-10-8-9-11-23(20)26(17-22)31(5,6)7;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-11,14,17,19-21H,12-13,15-16H2,1-5H3;8-15,17H,18H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q2*-1;;/b;;12-9-;
InChIKeyXITNLWFADWMLAN-QPQRVQKTSA-N
MW1425.72 g/mol
LogP21.17
Rot. Bonds11

About 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 165160722) has the molecular formula C77H90IrN2O2Se2-2 and a molecular weight of 1425.72 g/mol. Its IUPAC name is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID165160722
Molecular FormulaC77H90IrN2O2Se2-2
Molecular Weight1425.72 g/mol
Exact Mass1427.50
IUPAC Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC1(C)CCC(c2ccc3c(c2)[se]c2c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)nccc23)CC1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c(CC(C)(C)C)ccc2c1[se]c1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir]
InChIInChI=1S/C33H34NSe.C31H32NSe.C13H24O2.Ir/c1-32(2,3)28-19-24(18-23-8-6-7-9-25(23)28)30-31-27(14-17-34-30)26-11-10-22(20-29(26)35-31)21-12-15-33(4,5)16-13-21;1-19-21(18-30(2,3)4)12-13-24-25-14-15-32-27(29(25)33-28(19)24)22-16-20-10-8-9-11-23(20)26(17-22)31(5,6)7;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-11,14,17,19-21H,12-13,15-16H2,1-5H3;8-15,17H,18H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q2*-1;;/b;;12-9-;
InChIKeyXITNLWFADWMLAN-QPQRVQKTSA-N
XLogP21.17
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001425.72
LogP ≤ 521.17
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium with MolForge

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Related Compounds

1-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 167427506
[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-[1]benzoselenolo[2,3-c]pyridin-7-yl]-triethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 167427608
4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177286233
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(4,4-dimethylcyclohexyl)phenyl]thieno[2,3-c]pyridin-3-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703090
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(4,4-dimethylcyclohexyl)phenyl]-3-propan-2-ylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703021
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzoselenolo[2,3-c]pyridine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
CID 167427610
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
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-7-(2-methylpropyl)-[1]benzoselenolo[2,3-c]pyridine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 167427659
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)-7,7-dimethyl-8,9-dihydrocyclopenta[f]isoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176812395
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[5-(1-deuterio-4,4-dimethylcyclohexyl)-2-pyridinyl]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 166501416
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-deuterio-7-(2,2-dimethylpropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164932033

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 165160722) is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC1(C)CCC(c2ccc3c(c2)[se]c2c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)nccc23)CC1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c(CC(C)(C)C)ccc2c1[se]c1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir].
What is the InChIKey of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is XITNLWFADWMLAN-QPQRVQKTSA-N. The full InChI is InChI=1S/C33H34NSe.C31H32NSe.C13H24O2.Ir/c1-32(2,3)28-19-24(18-23-8-6-7-9-25(23)28)30-31-27(14-17-34-30)26-11-10-22(20-29(26)35-31)21-12-15-33(4,5)16-13-21;1-19-21(18-30(2,3)4)12-13-24-25-14-15-32-27(29(25)33-28(19)24)22-16-20-10-8-9-11-23(20)26(17-22)31(5,6)7;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-11,14,17,19-21H,12-13,15-16H2,1-5H3;8-15,17H,18H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q2*-1;;/b;;12-9-;.
What are the key properties of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 1425.72 g/mol, XLogP of 21.17, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 165160722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).