2-[3-(2',3'-dimethyl-6',7'-dipentoxy-9,9'-spirobi[fluorene]-3-yl)benzene-6-id-1-yl]pyridine;iridium

C48H46IrNO2- — CID 58658182

IUPAC2-[3-(2',3'-dimethyl-6',7'-dipentoxy-9,9'-spirobi[fluorene]-3-yl)benzene-6-id-1-yl]pyridine;iridium
SMILESCCCCCOc1cc2c(cc1OCCCCC)C1(c3ccccc3-c3cc(-c4cc[c-]c(-c5ccccn5)c4)ccc31)c1cc(C)c(C)cc1-2.[Ir]
InChIInChI=1S/C48H46NO2.Ir/c1-5-7-13-24-50-46-30-40-38-26-32(3)33(4)27-43(38)48(44(40)31-47(46)51-25-14-8-6-2)41-19-10-9-18-37(41)39-29-35(21-22-42(39)48)34-16-15-17-36(28-34)45-20-11-12-23-49-45;/h9-12,15-16,18-23,26-31H,5-8,13-14,24-25H2,1-4H3;/q-1;
InChIKeyRHVGTVGOIBMTEA-UHFFFAOYSA-N
MW861.12 g/mol
LogP12.31
Rot. Bonds12

About 2-[3-(2',3'-dimethyl-6',7'-dipentoxy-9,9'-spirobi[fluorene]-3-yl)benzene-6-id-1-yl]pyridine;iridium

2-[3-(2',3'-dimethyl-6',7'-dipentoxy-9,9'-spirobi[fluorene]-3-yl)benzene-6-id-1-yl]pyridine;iridium (PubChem CID 58658182) has the molecular formula C48H46IrNO2- and a molecular weight of 861.12 g/mol. Its IUPAC name is 2-[3-(2',3'-dimethyl-6',7'-dipentoxy-9,9'-spirobi[fluorene]-3-yl)benzene-6-id-1-yl]pyridine;iridium.

Molecular Properties

Compound Name2-[3-(2',3'-dimethyl-6',7'-dipentoxy-9,9'-spirobi[fluorene]-3-yl)benzene-6-id-1-yl]pyridine;iridium
PubChem CID58658182
Molecular FormulaC48H46IrNO2-
Molecular Weight861.12 g/mol
Exact Mass861.32
IUPAC Name2-[3-(2',3'-dimethyl-6',7'-dipentoxy-9,9'-spirobi[fluorene]-3-yl)benzene-6-id-1-yl]pyridine;iridium
SMILESCCCCCOc1cc2c(cc1OCCCCC)C1(c3ccccc3-c3cc(-c4cc[c-]c(-c5ccccn5)c4)ccc31)c1cc(C)c(C)cc1-2.[Ir]
InChIInChI=1S/C48H46NO2.Ir/c1-5-7-13-24-50-46-30-40-38-26-32(3)33(4)27-43(38)48(44(40)31-47(46)51-25-14-8-6-2)41-19-10-9-18-37(41)39-29-35(21-22-42(39)48)34-16-15-17-36(28-34)45-20-11-12-23-49-45;/h9-12,15-16,18-23,26-31H,5-8,13-14,24-25H2,1-4H3;/q-1;
InChIKeyRHVGTVGOIBMTEA-UHFFFAOYSA-N
XLogP12.31
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.12
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)-3H-inden-1-one
CID 10625774
4-[[2-(3-Cyclopentyloxy-4-methoxyphenyl)-1,3-dihydroinden-2-yl]methyl]pyridine
CID 10739717
4-[(R)-2-(3-Benzyloxy-phenyl)-2-(3-cyclopentyloxy-4-methoxy-phenyl)-ethyl]-pyridine
CID 44281889
(8S,9S,13S,14S,17S)-2-methoxy-13-methyl-17-pyridin-3-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 118713655
(8S,9S,13S,14S,17S)-17-isoquinolin-6-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 118713659
4-(9H-fluoren-2-ylmethyl)-6,7-dimethoxyisoquinoline
CID 74539934
4-[(9-ethyl-9H-fluoren-3-yl)methyl]-6,7-dimethoxyisoquinoline
CID 118543513
8-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
CID 51360675
8-(3,4-Dimethoxyphenyl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
CID 51360687
(8S,9S,13S,14S,17S)-17-isoquinolin-5-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 118713658
(8S,9S,13S,14S,17S)-17-isoquinolin-7-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 118713660
9H-Indeno(2,1-b)pyridine, 9-((3,4-dimethoxyphenyl)methylene)-
CID 6448038

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2',3'-dimethyl-6',7'-dipentoxy-9,9'-spirobi[fluorene]-3-yl)benzene-6-id-1-yl]pyridine;iridium?
The IUPAC name of 2-[3-(2',3'-dimethyl-6',7'-dipentoxy-9,9'-spirobi[fluorene]-3-yl)benzene-6-id-1-yl]pyridine;iridium (CID 58658182) is 2-[3-(2',3'-dimethyl-6',7'-dipentoxy-9,9'-spirobi[fluorene]-3-yl)benzene-6-id-1-yl]pyridine;iridium.
What is the SMILES notation for 2-[3-(2',3'-dimethyl-6',7'-dipentoxy-9,9'-spirobi[fluorene]-3-yl)benzene-6-id-1-yl]pyridine;iridium?
The canonical SMILES for 2-[3-(2',3'-dimethyl-6',7'-dipentoxy-9,9'-spirobi[fluorene]-3-yl)benzene-6-id-1-yl]pyridine;iridium is CCCCCOc1cc2c(cc1OCCCCC)C1(c3ccccc3-c3cc(-c4cc[c-]c(-c5ccccn5)c4)ccc31)c1cc(C)c(C)cc1-2.[Ir].
What is the InChIKey of 2-[3-(2',3'-dimethyl-6',7'-dipentoxy-9,9'-spirobi[fluorene]-3-yl)benzene-6-id-1-yl]pyridine;iridium?
The InChIKey is RHVGTVGOIBMTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46NO2.Ir/c1-5-7-13-24-50-46-30-40-38-26-32(3)33(4)27-43(38)48(44(40)31-47(46)51-25-14-8-6-2)41-19-10-9-18-37(41)39-29-35(21-22-42(39)48)34-16-15-17-36(28-34)45-20-11-12-23-49-45;/h9-12,15-16,18-23,26-31H,5-8,13-14,24-25H2,1-4H3;/q-1;.
What are the key properties of 2-[3-(2',3'-dimethyl-6',7'-dipentoxy-9,9'-spirobi[fluorene]-3-yl)benzene-6-id-1-yl]pyridine;iridium?
2-[3-(2',3'-dimethyl-6',7'-dipentoxy-9,9'-spirobi[fluorene]-3-yl)benzene-6-id-1-yl]pyridine;iridium has a molecular weight of 861.12 g/mol, XLogP of 12.31, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2',3'-dimethyl-6',7'-dipentoxy-9,9'-spirobi[fluorene]-3-yl)benzene-6-id-1-yl]pyridine;iridium is sourced from PubChem (CID 58658182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).