4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]-5-methylpyridine;iridium

C37H32IrNO2- — CID 164802765

IUPAC4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]-5-methylpyridine;iridium
SMILESCc1cnc(-c2[c-]ccc(CC(C)(C)C)c2)cc1-c1c2oc3cccc(C)c3c2cc2c1oc1cccc(C)c12.[Ir]
InChIInChI=1S/C37H32NO2.Ir/c1-21-10-7-14-30-32(21)27-17-28-33-22(2)11-8-15-31(33)40-36(28)34(35(27)39-30)26-18-29(38-20-23(26)3)25-13-9-12-24(16-25)19-37(4,5)6;/h7-12,14-18,20H,19H2,1-6H3;/q-1;
InChIKeyDEGXCTLZRCVCEL-UHFFFAOYSA-N
MW714.89 g/mol
LogP10.53
Rot. Bonds3

About 4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]-5-methylpyridine;iridium

4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]-5-methylpyridine;iridium (PubChem CID 164802765) has the molecular formula C37H32IrNO2- and a molecular weight of 714.89 g/mol. Its IUPAC name is 4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]-5-methylpyridine;iridium.

Molecular Properties

Compound Name4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]-5-methylpyridine;iridium
PubChem CID164802765
Molecular FormulaC37H32IrNO2-
Molecular Weight714.89 g/mol
Exact Mass715.21
IUPAC Name4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]-5-methylpyridine;iridium
SMILESCc1cnc(-c2[c-]ccc(CC(C)(C)C)c2)cc1-c1c2oc3cccc(C)c3c2cc2c1oc1cccc(C)c12.[Ir]
InChIInChI=1S/C37H32NO2.Ir/c1-21-10-7-14-30-32(21)27-17-28-33-22(2)11-8-15-31(33)40-36(28)34(35(27)39-30)26-18-29(38-20-23(26)3)25-13-9-12-24(16-25)19-37(4,5)6;/h7-12,14-18,20H,19H2,1-6H3;/q-1;
InChIKeyDEGXCTLZRCVCEL-UHFFFAOYSA-N
XLogP10.53
TPSA39.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.89
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]-5-methylpyridine;iridium with MolForge

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Related Compounds

2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium
CID 58162023
4-(2,2-dimethylpropyl)-5-methyl-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576847
2-(3-tert-butylbenzene-6-id-1-yl)-4-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl)-5-methylpyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 164802720
2-(3-tert-butylbenzene-6-id-1-yl)-4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 164802797
[4-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;4-methyl-2-phenylpyridine
CID 164796899
2-(2,6-dimethylphenyl)-8-[5-(2,2-dimethylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 168828015
[4-[6-[4-(2,2-dimethylpropyl)-2-pyridinyl]-7H-dibenzofuran-7-id-3-yl]phenyl]-trimethylsilane;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 166576922
CID 168766259
CID 168766259
4-benzyl-5-methyl-2-phenylpyridine;iridium;5-methyl-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 162710274
2-(3H-dibenzofuran-3-id-4-yl)-3-(2,6-dimethylphenyl)-3H-indole;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 166499025
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;trimethyl-[12-(5-methyl-2-phenyl-4-pyridinyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl]silane
CID 164802937
5-benzyl-2-phenylpyridine;2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-phenylpyridine;iridium
CID 162707093

Frequently Asked Questions

What is the IUPAC name of 4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]-5-methylpyridine;iridium?
The IUPAC name of 4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]-5-methylpyridine;iridium (CID 164802765) is 4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]-5-methylpyridine;iridium.
What is the SMILES notation for 4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]-5-methylpyridine;iridium?
The canonical SMILES for 4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]-5-methylpyridine;iridium is Cc1cnc(-c2[c-]ccc(CC(C)(C)C)c2)cc1-c1c2oc3cccc(C)c3c2cc2c1oc1cccc(C)c12.[Ir].
What is the InChIKey of 4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]-5-methylpyridine;iridium?
The InChIKey is DEGXCTLZRCVCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32NO2.Ir/c1-21-10-7-14-30-32(21)27-17-28-33-22(2)11-8-15-31(33)40-36(28)34(35(27)39-30)26-18-29(38-20-23(26)3)25-13-9-12-24(16-25)19-37(4,5)6;/h7-12,14-18,20H,19H2,1-6H3;/q-1;.
What are the key properties of 4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]-5-methylpyridine;iridium?
4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]-5-methylpyridine;iridium has a molecular weight of 714.89 g/mol, XLogP of 10.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]-5-methylpyridine;iridium is sourced from PubChem (CID 164802765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).