2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)-1,3,5-triazine

C49H27N3OS — CID 163519899

IUPAC2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)-1,3,5-triazine
SMILESc1ccc2cc(-c3nc(-c4cccc5oc6ccccc6c45)nc(-c4cc5ccc6ccccc6c5c5sc6c7ccccc7ccc6c45)n3)ccc2c1
InChIInChI=1S/C49H27N3OS/c1-2-13-31-26-33(23-20-28(31)10-1)47-50-48(38-17-9-19-41-43(38)36-16-7-8-18-40(36)53-41)52-49(51-47)39-27-32-22-21-29-11-3-5-14-34(29)42(32)46-44(39)37-25-24-30-12-4-6-15-35(30)45(37)54-46/h1-27H
InChIKeyDJXBFRGRZGBCLQ-UHFFFAOYSA-N
MW705.84 g/mol
LogP13.75
Rot. Bonds3

About 2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)-1,3,5-triazine

2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)-1,3,5-triazine (PubChem CID 163519899) has the molecular formula C49H27N3OS and a molecular weight of 705.84 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)-1,3,5-triazine
PubChem CID163519899
Molecular FormulaC49H27N3OS
Molecular Weight705.84 g/mol
Exact Mass705.19
IUPAC Name2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)-1,3,5-triazine
SMILESc1ccc2cc(-c3nc(-c4cccc5oc6ccccc6c45)nc(-c4cc5ccc6ccccc6c5c5sc6c7ccccc7ccc6c45)n3)ccc2c1
InChIInChI=1S/C49H27N3OS/c1-2-13-31-26-33(23-20-28(31)10-1)47-50-48(38-17-9-19-41-43(38)36-16-7-8-18-40(36)53-41)52-49(51-47)39-27-32-22-21-29-11-3-5-14-34(29)42(32)46-44(39)37-25-24-30-12-4-6-15-35(30)45(37)54-46/h1-27H
InChIKeyDJXBFRGRZGBCLQ-UHFFFAOYSA-N
XLogP13.75
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.84
LogP ≤ 513.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)-1,3,5-triazine with MolForge

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Related Compounds

2-chrysen-5-yl-4-dibenzofuran-1-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 161400704
2-naphthalen-2-yl-4-(4-phenylphenyl)-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)-1,3,5-triazine
CID 166845524
2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-(4-naphthalen-1-ylnaphthalen-1-yl)-1,3,5-triazine
CID 171607648
2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 166743692
2-dibenzofuran-1-yl-4-dibenzofuran-3-yl-6-naphtho[1,2-b][1]benzothiol-7-yl-1,3,5-triazine
CID 162696771
2-dibenzofuran-1-yl-4-(7-dibenzofuran-1-ylnaphthalen-2-yl)-6-naphthalen-2-yl-1,3,5-triazine
CID 167008364
2-[2-(4-dibenzofuran-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]benzo[g][1,3]benzothiazole
CID 163951664
2-naphthalen-1-yl-4-naphthalen-2-yl-6-(7-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 176616874
2-naphthalen-2-yl-4-(7-naphthalen-2-yldibenzofuran-1-yl)-6-phenanthren-2-yl-1,3,5-triazine
CID 166742467
2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-dibenzofuran-1-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 164972990
2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-(7-naphtho[1,2-b][1]benzofuran-6-yldibenzofuran-1-yl)-1,3,5-triazine
CID 166740982
2-(6-dibenzofuran-1-ylnaphthalen-1-yl)-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 164737139

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)-1,3,5-triazine?
The IUPAC name of 2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)-1,3,5-triazine (CID 163519899) is 2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)-1,3,5-triazine.
What is the SMILES notation for 2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)-1,3,5-triazine?
The canonical SMILES for 2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)-1,3,5-triazine is c1ccc2cc(-c3nc(-c4cccc5oc6ccccc6c45)nc(-c4cc5ccc6ccccc6c5c5sc6c7ccccc7ccc6c45)n3)ccc2c1.
What is the InChIKey of 2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)-1,3,5-triazine?
The InChIKey is DJXBFRGRZGBCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27N3OS/c1-2-13-31-26-33(23-20-28(31)10-1)47-50-48(38-17-9-19-41-43(38)36-16-7-8-18-40(36)53-41)52-49(51-47)39-27-32-22-21-29-11-3-5-14-34(29)42(32)46-44(39)37-25-24-30-12-4-6-15-35(30)45(37)54-46/h1-27H.
What are the key properties of 2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)-1,3,5-triazine?
2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)-1,3,5-triazine has a molecular weight of 705.84 g/mol, XLogP of 13.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)-1,3,5-triazine is sourced from PubChem (CID 163519899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).