2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-1,3,5-triazine

C63H35N3O2S — CID 171051188

IUPAC2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-1,3,5-triazine
SMILESc1cc(-c2ccc(-c3nc(-c4ccc5c(c4)oc4ccccc45)nc(-c4cccc5c4sc4ccccc45)n3)cc2)cc(-c2cccc(-c3ccc4c(c3)c3cccc5oc6cccc4c6c53)c2)c1
InChIInChI=1S/C63H35N3O2S/c1-3-20-53-45(14-1)46-31-29-43(35-56(46)67-53)62-64-61(65-63(66-62)51-19-7-18-50-47-15-2-4-23-57(47)69-60(50)51)37-26-24-36(25-27-37)38-10-5-11-39(32-38)40-12-6-13-41(33-40)42-28-30-44-48-16-8-21-54-58(48)59-49(52(44)34-42)17-9-22-55(59)68-54/h1-35H
InChIKeyBZJURBZISAJEPZ-UHFFFAOYSA-N
MW898.06 g/mol
LogP17.78
Rot. Bonds6

About 2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-1,3,5-triazine

2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-1,3,5-triazine (PubChem CID 171051188) has the molecular formula C63H35N3O2S and a molecular weight of 898.06 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-1,3,5-triazine
PubChem CID171051188
Molecular FormulaC63H35N3O2S
Molecular Weight898.06 g/mol
Exact Mass897.24
IUPAC Name2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-1,3,5-triazine
SMILESc1cc(-c2ccc(-c3nc(-c4ccc5c(c4)oc4ccccc45)nc(-c4cccc5c4sc4ccccc45)n3)cc2)cc(-c2cccc(-c3ccc4c(c3)c3cccc5oc6cccc4c6c53)c2)c1
InChIInChI=1S/C63H35N3O2S/c1-3-20-53-45(14-1)46-31-29-43(35-56(46)67-53)62-64-61(65-63(66-62)51-19-7-18-50-47-15-2-4-23-57(47)69-60(50)51)37-26-24-36(25-27-37)38-10-5-11-39(32-38)40-12-6-13-41(33-40)42-28-30-44-48-16-8-21-54-58(48)59-49(52(44)34-42)17-9-22-55(59)68-54/h1-35H
InChIKeyBZJURBZISAJEPZ-UHFFFAOYSA-N
XLogP17.78
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.06
LogP ≤ 517.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-1,3,5-triazine with MolForge

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Related Compounds

2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-[11-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)triphenylen-2-yl]phenyl]-1,3,5-triazine
CID 171051326
2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 170151778
2-(3-dibenzofuran-3-ylphenyl)-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171445744
2-(3-dibenzofuran-3-ylphenyl)-4-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 163842372
2-dibenzothiophen-4-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine
CID 146407726
2-(8-dibenzofuran-3-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 162780089
2-dibenzothiophen-4-yl-4-[4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-7-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 164723669
2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)phenyl]-1,3,5-triazine
CID 167167218
2-dibenzofuran-3-yl-4-(3-dibenzothiophen-4-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 139404336
2-dibenzothiophen-4-yl-4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 167346712
2-dibenzofuran-3-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 154626584
2-dibenzothiophen-4-yl-4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-7-yl)-6-phenyl-1,3,5-triazine
CID 146431796

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-1,3,5-triazine?
The IUPAC name of 2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-1,3,5-triazine (CID 171051188) is 2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-1,3,5-triazine?
The canonical SMILES for 2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-1,3,5-triazine is c1cc(-c2ccc(-c3nc(-c4ccc5c(c4)oc4ccccc45)nc(-c4cccc5c4sc4ccccc45)n3)cc2)cc(-c2cccc(-c3ccc4c(c3)c3cccc5oc6cccc4c6c53)c2)c1.
What is the InChIKey of 2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-1,3,5-triazine?
The InChIKey is BZJURBZISAJEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H35N3O2S/c1-3-20-53-45(14-1)46-31-29-43(35-56(46)67-53)62-64-61(65-63(66-62)51-19-7-18-50-47-15-2-4-23-57(47)69-60(50)51)37-26-24-36(25-27-37)38-10-5-11-39(32-38)40-12-6-13-41(33-40)42-28-30-44-48-16-8-21-54-58(48)59-49(52(44)34-42)17-9-22-55(59)68-54/h1-35H.
What are the key properties of 2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-1,3,5-triazine?
2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-1,3,5-triazine has a molecular weight of 898.06 g/mol, XLogP of 17.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 171051188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).