2-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]-3-(3-phenylphenyl)quinoxaline

C63H36N2O — CID 171051318

IUPAC2-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]-3-(3-phenylphenyl)quinoxaline
SMILESc1ccc(-c2cccc(-c3nc4ccccc4nc3-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cccc(-c5ccc6c(c5)c5cccc7oc8cccc6c8c75)c3-4)c2)cc1
InChIInChI=1S/C63H36N2O/c1-2-14-37(15-3-1)38-16-10-17-40(34-38)61-62(65-55-27-9-8-26-54(55)64-61)41-31-33-48-53(36-41)63(50-23-6-4-18-44(50)45-19-5-7-24-51(45)63)52-25-11-20-42(58(48)52)39-30-32-43-46-21-12-28-56-59(46)60-47(49(43)35-39)22-13-29-57(60)66-56/h1-36H
InChIKeyRNFSTFBFUXRBJE-UHFFFAOYSA-N
MW836.99 g/mol
LogP16.28
Rot. Bonds4

About 2-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]-3-(3-phenylphenyl)quinoxaline

2-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]-3-(3-phenylphenyl)quinoxaline (PubChem CID 171051318) has the molecular formula C63H36N2O and a molecular weight of 836.99 g/mol. Its IUPAC name is 2-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]-3-(3-phenylphenyl)quinoxaline.

Molecular Properties

Compound Name2-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]-3-(3-phenylphenyl)quinoxaline
PubChem CID171051318
Molecular FormulaC63H36N2O
Molecular Weight836.99 g/mol
Exact Mass836.28
IUPAC Name2-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]-3-(3-phenylphenyl)quinoxaline
SMILESc1ccc(-c2cccc(-c3nc4ccccc4nc3-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cccc(-c5ccc6c(c5)c5cccc7oc8cccc6c8c75)c3-4)c2)cc1
InChIInChI=1S/C63H36N2O/c1-2-14-37(15-3-1)38-16-10-17-40(34-38)61-62(65-55-27-9-8-26-54(55)64-61)41-31-33-48-53(36-41)63(50-23-6-4-18-44(50)45-19-5-7-24-51(45)63)52-25-11-20-42(58(48)52)39-30-32-43-46-21-12-28-56-59(46)60-47(49(43)35-39)22-13-29-57(60)66-56/h1-36H
InChIKeyRNFSTFBFUXRBJE-UHFFFAOYSA-N
XLogP16.28
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.99
LogP ≤ 516.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]-3-(3-phenylphenyl)quinoxaline with MolForge

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Related Compounds

9-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]carbazole
CID 169060638
14-[4-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-phenyl-14-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-phenyl-14-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;2-phenyl-14-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 159613597
2,4-diphenyl-6-[8-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 156734786
2-(4-dibenzofuran-1-ylphenyl)-4-phenyl-6-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine
CID 146648601
2-phenyl-4-(4-phenylphenyl)-6-[3-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]phenyl]pyrimidine
CID 138599979
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 166003003
2-dibenzofuran-1-yl-4-(3-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 156734578
2-dibenzofuran-1-yl-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 146649061
2-[8-[11-(9,9-diphenylfluoren-4-yl)triphenylen-2-yl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 153369287
2-phenyl-4-(9,9'-spirobi[fluorene]-4'-yl)-6-(3-triphenylen-2-ylphenyl)pyrimidine
CID 142356680
2-phenyl-4-[3-(4-phenylphenyl)phenyl]-6-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine
CID 139521250
4-dibenzofuran-3-yl-6-(3-phenylphenyl)-2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 149321962

Frequently Asked Questions

What is the IUPAC name of 2-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]-3-(3-phenylphenyl)quinoxaline?
The IUPAC name of 2-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]-3-(3-phenylphenyl)quinoxaline (CID 171051318) is 2-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]-3-(3-phenylphenyl)quinoxaline.
What is the SMILES notation for 2-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]-3-(3-phenylphenyl)quinoxaline?
The canonical SMILES for 2-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]-3-(3-phenylphenyl)quinoxaline is c1ccc(-c2cccc(-c3nc4ccccc4nc3-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cccc(-c5ccc6c(c5)c5cccc7oc8cccc6c8c75)c3-4)c2)cc1.
What is the InChIKey of 2-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]-3-(3-phenylphenyl)quinoxaline?
The InChIKey is RNFSTFBFUXRBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H36N2O/c1-2-14-37(15-3-1)38-16-10-17-40(34-38)61-62(65-55-27-9-8-26-54(55)64-61)41-31-33-48-53(36-41)63(50-23-6-4-18-44(50)45-19-5-7-24-51(45)63)52-25-11-20-42(58(48)52)39-30-32-43-46-21-12-28-56-59(46)60-47(49(43)35-39)22-13-29-57(60)66-56/h1-36H.
What are the key properties of 2-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]-3-(3-phenylphenyl)quinoxaline?
2-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]-3-(3-phenylphenyl)quinoxaline has a molecular weight of 836.99 g/mol, XLogP of 16.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]-3-(3-phenylphenyl)quinoxaline is sourced from PubChem (CID 171051318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).