6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-dimethyl-10-(2-methylpropyl)-[1]benzofuro[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

C50H62IrNO3- — CID 167354814

IUPAC6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-dimethyl-10-(2-methylpropyl)-[1]benzofuro[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1cc(C)c2c(c1)nc(-c1[c-]c3ccccc3c(C(C)(C)C)c1)c1c3cccc(CC(C)C)c3oc21.[Ir]
InChIInChI=1S/C35H34NO.C15H28O2.Ir/c1-20(2)15-24-12-10-14-27-31-32(25-18-23-11-8-9-13-26(23)28(19-25)35(5,6)7)36-29-17-21(3)16-22(4)30(29)34(31)37-33(24)27;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-14,16-17,19-20H,15H2,1-7H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyCSXYEBBIHHGUQP-SWPBDETKSA-N
MW917.27 g/mol
LogP14.51
Rot. Bonds10

About 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-dimethyl-10-(2-methylpropyl)-[1]benzofuro[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-dimethyl-10-(2-methylpropyl)-[1]benzofuro[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (PubChem CID 167354814) has the molecular formula C50H62IrNO3- and a molecular weight of 917.27 g/mol. Its IUPAC name is 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-dimethyl-10-(2-methylpropyl)-[1]benzofuro[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.

Molecular Properties

Compound Name6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-dimethyl-10-(2-methylpropyl)-[1]benzofuro[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
PubChem CID167354814
Molecular FormulaC50H62IrNO3-
Molecular Weight917.27 g/mol
Exact Mass917.44
IUPAC Name6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-dimethyl-10-(2-methylpropyl)-[1]benzofuro[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1cc(C)c2c(c1)nc(-c1[c-]c3ccccc3c(C(C)(C)C)c1)c1c3cccc(CC(C)C)c3oc21.[Ir]
InChIInChI=1S/C35H34NO.C15H28O2.Ir/c1-20(2)15-24-12-10-14-27-31-32(25-18-23-11-8-9-13-26(23)28(19-25)35(5,6)7)36-29-17-21(3)16-22(4)30(29)34(31)37-33(24)27;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-14,16-17,19-20H,15H2,1-7H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyCSXYEBBIHHGUQP-SWPBDETKSA-N
XLogP14.51
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.27
LogP ≤ 514.51
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'}

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Related Compounds

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2-methylpropyl)furo[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 166570350
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154599516
12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,14-dimethyl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 168815917
3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,9-dimethyl-12-oxa-4-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 167354698
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[3-(2-methylpropyl)-1-benzofuran-7-yl]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171742363
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;12-[4-(2-methylpropyl)-1H-naphthalen-1-id-2-yl]-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 168816897
12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 168816261
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581424
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[3-(2-methylpropyl)-1-benzofuran-4-yl]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171741551
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 167354621
7-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2-methylpropyl)furo[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171742108
7-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-4-(2-methylpropyl)furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171742278

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-dimethyl-10-(2-methylpropyl)-[1]benzofuro[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The IUPAC name of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-dimethyl-10-(2-methylpropyl)-[1]benzofuro[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (CID 167354814) is 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-dimethyl-10-(2-methylpropyl)-[1]benzofuro[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.
What is the SMILES notation for 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-dimethyl-10-(2-methylpropyl)-[1]benzofuro[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The canonical SMILES for 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-dimethyl-10-(2-methylpropyl)-[1]benzofuro[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1cc(C)c2c(c1)nc(-c1[c-]c3ccccc3c(C(C)(C)C)c1)c1c3cccc(CC(C)C)c3oc21.[Ir].
What is the InChIKey of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-dimethyl-10-(2-methylpropyl)-[1]benzofuro[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The InChIKey is CSXYEBBIHHGUQP-SWPBDETKSA-N. The full InChI is InChI=1S/C35H34NO.C15H28O2.Ir/c1-20(2)15-24-12-10-14-27-31-32(25-18-23-11-8-9-13-26(23)28(19-25)35(5,6)7)36-29-17-21(3)16-22(4)30(29)34(31)37-33(24)27;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-14,16-17,19-20H,15H2,1-7H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-dimethyl-10-(2-methylpropyl)-[1]benzofuro[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-dimethyl-10-(2-methylpropyl)-[1]benzofuro[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium has a molecular weight of 917.27 g/mol, XLogP of 14.51, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-dimethyl-10-(2-methylpropyl)-[1]benzofuro[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 167354814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).