ethane;19-phenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene

C61H46N4O — CID 171619944

IUPACethane;19-phenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene
SMILESCC.CC.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cc(-c5ccc6c7c5c5ccccc5c5cccc(c57)n6-c5ccccc5)cc5c4oc4ccccc45)n3)cc2)cc1
InChIInChI=1S/C57H34N4O.2C2H6/c1-4-15-35(16-5-1)36-27-29-38(30-28-36)56-58-55(37-17-6-2-7-18-37)59-57(60-56)47-34-39(33-46-43-22-12-13-26-50(43)62-54(46)47)41-31-32-49-53-51(41)44-23-11-10-21-42(44)45-24-14-25-48(52(45)53)61(49)40-19-8-3-9-20-40;2*1-2/h1-34H;2*1-2H3
InChIKeyKLKRSICQBZFCAV-UHFFFAOYSA-N
MW851.07 g/mol
LogP17.00
Rot. Bonds6

About ethane;19-phenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene

ethane;19-phenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene (PubChem CID 171619944) has the molecular formula C61H46N4O and a molecular weight of 851.07 g/mol. Its IUPAC name is ethane;19-phenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene.

Molecular Properties

Compound Nameethane;19-phenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene
PubChem CID171619944
Molecular FormulaC61H46N4O
Molecular Weight851.07 g/mol
Exact Mass850.37
IUPAC Nameethane;19-phenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene
SMILESCC.CC.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cc(-c5ccc6c7c5c5ccccc5c5cccc(c57)n6-c5ccccc5)cc5c4oc4ccccc45)n3)cc2)cc1
InChIInChI=1S/C57H34N4O.2C2H6/c1-4-15-35(16-5-1)36-27-29-38(30-28-36)56-58-55(37-17-6-2-7-18-37)59-57(60-56)47-34-39(33-46-43-22-12-13-26-50(43)62-54(46)47)41-31-32-49-53-51(41)44-23-11-10-21-42(44)45-24-14-25-48(52(45)53)61(49)40-19-8-3-9-20-40;2*1-2/h1-34H;2*1-2H3
InChIKeyKLKRSICQBZFCAV-UHFFFAOYSA-N
XLogP17.00
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.07
LogP ≤ 517.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;19-phenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene with MolForge

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Related Compounds

19-phenyl-4-[8-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene
CID 171620053
4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene
CID 171619901
14-(4,6-diphenyl-1,3,5-triazin-2-yl)-26-phenyl-25-oxa-26-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12(17),13,15,18(23),19,21-dodecaene
CID 158972416
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(4-phenyldibenzofuran-2-yl)carbazole
CID 167309630
9-phenyl-3-[6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]dibenzofuran-1-yl]carbazole
CID 163662188
9-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 166511989
3-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-9-phenylcarbazole
CID 154602054
5-[4-[4-(9-phenylcarbazol-4-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole
CID 167347449
26-[4-[4-(3-dibenzofuran-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-25-oxa-26-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene
CID 166023613
12-[4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 167347572
3-(3-carbazol-9-ylphenyl)-9-[3-[3-[3-[4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]dibenzofuran-2-yl]phenyl]phenyl]phenyl]carbazole
CID 138718138
3-(3-carbazol-9-ylphenyl)-9-[3-[4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]dibenzofuran-2-yl]phenyl]carbazole
CID 138718163

Frequently Asked Questions

What is the IUPAC name of ethane;19-phenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene?
The IUPAC name of ethane;19-phenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene (CID 171619944) is ethane;19-phenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene.
What is the SMILES notation for ethane;19-phenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene?
The canonical SMILES for ethane;19-phenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene is CC.CC.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cc(-c5ccc6c7c5c5ccccc5c5cccc(c57)n6-c5ccccc5)cc5c4oc4ccccc45)n3)cc2)cc1.
What is the InChIKey of ethane;19-phenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene?
The InChIKey is KLKRSICQBZFCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34N4O.2C2H6/c1-4-15-35(16-5-1)36-27-29-38(30-28-36)56-58-55(37-17-6-2-7-18-37)59-57(60-56)47-34-39(33-46-43-22-12-13-26-50(43)62-54(46)47)41-31-32-49-53-51(41)44-23-11-10-21-42(44)45-24-14-25-48(52(45)53)61(49)40-19-8-3-9-20-40;2*1-2/h1-34H;2*1-2H3.
What are the key properties of ethane;19-phenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene?
ethane;19-phenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene has a molecular weight of 851.07 g/mol, XLogP of 17.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;19-phenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaene is sourced from PubChem (CID 171619944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).