2-[8-(3,3a,4,6-tetrahydropyren-1-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine

C49H31N3OS — CID 140946708

IUPAC2-[8-(3,3a,4,6-tetrahydropyren-1-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
SMILESC1=Cc2ccc3c4c2C(=CCC4CC=C3c2ccc3oc4cccc(-c5nc(-c6ccccc6)nc(-c6cccc7sc8ccccc8c67)n5)c4c3c2)C1
InChIInChI=1S/C49H31N3OS/c1-2-9-31(10-3-1)47-50-48(52-49(51-47)37-15-8-18-42-46(37)35-13-4-5-17-41(35)54-42)36-14-7-16-40-45(36)38-27-32(23-26-39(38)53-40)33-24-21-30-20-19-28-11-6-12-29-22-25-34(33)44(30)43(28)29/h1-10,12-19,22-27,30H,11,20-21H2
InChIKeyGCIYTGZNZWKDHV-UHFFFAOYSA-N
MW709.87 g/mol
LogP13.26
Rot. Bonds4

About 2-[8-(3,3a,4,6-tetrahydropyren-1-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine

2-[8-(3,3a,4,6-tetrahydropyren-1-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine (PubChem CID 140946708) has the molecular formula C49H31N3OS and a molecular weight of 709.87 g/mol. Its IUPAC name is 2-[8-(3,3a,4,6-tetrahydropyren-1-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[8-(3,3a,4,6-tetrahydropyren-1-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
PubChem CID140946708
Molecular FormulaC49H31N3OS
Molecular Weight709.87 g/mol
Exact Mass709.22
IUPAC Name2-[8-(3,3a,4,6-tetrahydropyren-1-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
SMILESC1=Cc2ccc3c4c2C(=CCC4CC=C3c2ccc3oc4cccc(-c5nc(-c6ccccc6)nc(-c6cccc7sc8ccccc8c67)n5)c4c3c2)C1
InChIInChI=1S/C49H31N3OS/c1-2-9-31(10-3-1)47-50-48(52-49(51-47)37-15-8-18-42-46(37)35-13-4-5-17-41(35)54-42)36-14-7-16-40-45(36)38-27-32(23-26-39(38)53-40)33-24-21-30-20-19-28-11-6-12-29-22-25-34(33)44(30)43(28)29/h1-10,12-19,22-27,30H,11,20-21H2
InChIKeyGCIYTGZNZWKDHV-UHFFFAOYSA-N
XLogP13.26
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.87
LogP ≤ 513.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-dibenzothiophen-1-yl-4-[8-(8,10-dihydropyren-4-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 166007762
2-dibenzothiophen-3-yl-4-[8-(4,6-dihydropyren-1-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 134198685
2-dibenzothiophen-1-yl-4-[4-[8-(8,10-dihydropyren-1-yl)dibenzofuran-1-yl]phenyl]-6-phenyl-1,3,5-triazine;2-dibenzothiophen-2-yl-4-phenyl-6-[4-[8-(10-phenylphenanthren-9-yl)dibenzofuran-1-yl]phenyl]-1,3,5-triazine;2-dibenzothiophen-3-yl-4-phenyl-6-[4-[8-(8-phenylphenanthren-1-yl)dibenzofuran-1-yl]phenyl]-1,3,5-triazine
CID 159241289
2-dibenzothiophen-1-yl-4-phenyl-6-[3-[8-(2-phenylphenyl)dibenzofuran-1-yl]phenyl]-1,3,5-triazine
CID 134198900
2-(8-dibenzofuran-1-yldibenzofuran-1-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 166742090
2-dibenzothiophen-1-yl-4-(8-dibenzothiophen-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166742649
2-dibenzothiophen-1-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 134198930
2-dibenzothiophen-1-yl-4-phenyl-6-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazine
CID 134198711
2-(8-chrysen-6-yldibenzothiophen-1-yl)-4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazine;2-(8-chrysen-6-yldibenzothiophen-1-yl)-4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazine;2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine;2-dibenzofuran-4-yl-4-(8-fluoranthen-3-yldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-1-yl-4-[8-(4,6-dihydropyren-1-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine;2-phenyl-4-(2-phenylphenyl)-6-(8-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine
CID 157280281
2-dibenzofuran-1-yl-4-phenyl-6-[8-[2-(2-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 140946542
2-phenyl-4-[8-(2-phenyldibenzothiophen-3-yl)dibenzofuran-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 166744598
2-(7-dibenzofuran-1-ylnaphthalen-2-yl)-4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166741718

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3,3a,4,6-tetrahydropyren-1-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[8-(3,3a,4,6-tetrahydropyren-1-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine (CID 140946708) is 2-[8-(3,3a,4,6-tetrahydropyren-1-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[8-(3,3a,4,6-tetrahydropyren-1-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[8-(3,3a,4,6-tetrahydropyren-1-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine is C1=Cc2ccc3c4c2C(=CCC4CC=C3c2ccc3oc4cccc(-c5nc(-c6ccccc6)nc(-c6cccc7sc8ccccc8c67)n5)c4c3c2)C1.
What is the InChIKey of 2-[8-(3,3a,4,6-tetrahydropyren-1-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine?
The InChIKey is GCIYTGZNZWKDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3OS/c1-2-9-31(10-3-1)47-50-48(52-49(51-47)37-15-8-18-42-46(37)35-13-4-5-17-41(35)54-42)36-14-7-16-40-45(36)38-27-32(23-26-39(38)53-40)33-24-21-30-20-19-28-11-6-12-29-22-25-34(33)44(30)43(28)29/h1-10,12-19,22-27,30H,11,20-21H2.
What are the key properties of 2-[8-(3,3a,4,6-tetrahydropyren-1-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine?
2-[8-(3,3a,4,6-tetrahydropyren-1-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine has a molecular weight of 709.87 g/mol, XLogP of 13.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3,3a,4,6-tetrahydropyren-1-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 140946708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).