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

C49H29N3OS — CID 134198685

IUPAC2-dibenzothiophen-3-yl-4-[8-(4,6-dihydropyren-1-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
SMILESC1=Cc2ccc3c(-c4ccc5oc6cccc(-c7nc(-c8ccccc8)nc(-c8ccc9c(c8)sc8ccccc89)n7)c6c5c4)ccc4c3c2C(=CC4)C1
InChIInChI=1S/C49H29N3OS/c1-2-8-31(9-3-1)47-50-48(33-20-23-36-35-12-4-5-15-42(35)54-43(36)27-33)52-49(51-47)38-13-7-14-41-46(38)39-26-32(21-25-40(39)53-41)34-22-18-30-17-16-28-10-6-11-29-19-24-37(34)45(30)44(28)29/h1-9,11-16,18-27H,10,17H2
InChIKeyPOYKFRZSXKUUED-UHFFFAOYSA-N
MW707.86 g/mol
LogP13.32
Rot. Bonds4

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

2-dibenzothiophen-3-yl-4-[8-(4,6-dihydropyren-1-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine (PubChem CID 134198685) has the molecular formula C49H29N3OS and a molecular weight of 707.86 g/mol. Its IUPAC name is 2-dibenzothiophen-3-yl-4-[8-(4,6-dihydropyren-1-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-3-yl-4-[8-(4,6-dihydropyren-1-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
PubChem CID134198685
Molecular FormulaC49H29N3OS
Molecular Weight707.86 g/mol
Exact Mass707.20
IUPAC Name2-dibenzothiophen-3-yl-4-[8-(4,6-dihydropyren-1-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
SMILESC1=Cc2ccc3c(-c4ccc5oc6cccc(-c7nc(-c8ccccc8)nc(-c8ccc9c(c8)sc8ccccc89)n7)c6c5c4)ccc4c3c2C(=CC4)C1
InChIInChI=1S/C49H29N3OS/c1-2-8-31(9-3-1)47-50-48(33-20-23-36-35-12-4-5-15-42(35)54-43(36)27-33)52-49(51-47)38-13-7-14-41-46(38)39-26-32(21-25-40(39)53-41)34-22-18-30-17-16-28-10-6-11-29-19-24-37(34)45(30)44(28)29/h1-9,11-16,18-27H,10,17H2
InChIKeyPOYKFRZSXKUUED-UHFFFAOYSA-N
XLogP13.32
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.86
LogP ≤ 513.32
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-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-(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-[8-(3,3a,4,6-tetrahydropyren-1-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 140946708
2-dibenzothiophen-1-yl-4-(8-dibenzothiophen-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166742649
2-phenyl-4-(8-phenyldibenzofuran-1-yl)-6-(7-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 138519310
2,4-di(dibenzothiophen-3-yl)-6-[8-(4-dibenzothiophen-3-yldibenzofuran-1-yl)dibenzofuran-1-yl]-1,3,5-triazine
CID 165166709
2-phenyl-4-[8-(2-phenyldibenzothiophen-3-yl)dibenzofuran-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 166744598
2-dibenzothiophen-3-yl-4-[8-(9,9-diphenylfluoren-4-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 166002399
2-(8-dibenzofuran-1-yldibenzofuran-1-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 166742090
2-(9-dibenzothiophen-2-yldibenzofuran-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952247
2-dibenzothiophen-3-yl-4-[7-(8-phenyldibenzofuran-1-yl)naphthalen-2-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 166741993

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-3-yl-4-[8-(4,6-dihydropyren-1-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-3-yl-4-[8-(4,6-dihydropyren-1-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine (CID 134198685) is 2-dibenzothiophen-3-yl-4-[8-(4,6-dihydropyren-1-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-3-yl-4-[8-(4,6-dihydropyren-1-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-3-yl-4-[8-(4,6-dihydropyren-1-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine is C1=Cc2ccc3c(-c4ccc5oc6cccc(-c7nc(-c8ccccc8)nc(-c8ccc9c(c8)sc8ccccc89)n7)c6c5c4)ccc4c3c2C(=CC4)C1.
What is the InChIKey of 2-dibenzothiophen-3-yl-4-[8-(4,6-dihydropyren-1-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine?
The InChIKey is POYKFRZSXKUUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3OS/c1-2-8-31(9-3-1)47-50-48(33-20-23-36-35-12-4-5-15-42(35)54-43(36)27-33)52-49(51-47)38-13-7-14-41-46(38)39-26-32(21-25-40(39)53-41)34-22-18-30-17-16-28-10-6-11-29-19-24-37(34)45(30)44(28)29/h1-9,11-16,18-27H,10,17H2.
What are the key properties of 2-dibenzothiophen-3-yl-4-[8-(4,6-dihydropyren-1-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine?
2-dibenzothiophen-3-yl-4-[8-(4,6-dihydropyren-1-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 707.86 g/mol, XLogP of 13.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-3-yl-4-[8-(4,6-dihydropyren-1-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 134198685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).