2-(7-dibenzothiophen-4-yl-5a,9a-dihydrodibenzofuran-2-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine

C45H29N3OS — CID 166953265

IUPAC2-(7-dibenzothiophen-4-yl-5a,9a-dihydrodibenzofuran-2-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
SMILESC1=CC2c3cc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)ccc3OC2C=C1c1cccc2c1sc1ccccc12
InChIInChI=1S/C45H29N3OS/c1-3-11-28(12-4-1)30-15-9-16-32(25-30)44-46-43(29-13-5-2-6-14-29)47-45(48-44)33-22-24-39-38(26-33)35-23-21-31(27-40(35)49-39)34-18-10-19-37-36-17-7-8-20-41(36)50-42(34)37/h1-27,35,40H
InChIKeyZXVQTLVEFMGCOU-UHFFFAOYSA-N
MW659.81 g/mol
LogP11.41
Rot. Bonds5

About 2-(7-dibenzothiophen-4-yl-5a,9a-dihydrodibenzofuran-2-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine

2-(7-dibenzothiophen-4-yl-5a,9a-dihydrodibenzofuran-2-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 166953265) has the molecular formula C45H29N3OS and a molecular weight of 659.81 g/mol. Its IUPAC name is 2-(7-dibenzothiophen-4-yl-5a,9a-dihydrodibenzofuran-2-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(7-dibenzothiophen-4-yl-5a,9a-dihydrodibenzofuran-2-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
PubChem CID166953265
Molecular FormulaC45H29N3OS
Molecular Weight659.81 g/mol
Exact Mass659.20
IUPAC Name2-(7-dibenzothiophen-4-yl-5a,9a-dihydrodibenzofuran-2-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
SMILESC1=CC2c3cc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)ccc3OC2C=C1c1cccc2c1sc1ccccc12
InChIInChI=1S/C45H29N3OS/c1-3-11-28(12-4-1)30-15-9-16-32(25-30)44-46-43(29-13-5-2-6-14-29)47-45(48-44)33-22-24-39-38(26-33)35-23-21-31(27-40(35)49-39)34-18-10-19-37-36-17-7-8-20-41(36)50-42(34)37/h1-27,35,40H
InChIKeyZXVQTLVEFMGCOU-UHFFFAOYSA-N
XLogP11.41
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.81
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-dibenzothiophen-4-ylphenyl)-4-(3-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 168850283
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425260
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425247
2-dibenzothiophen-4-yl-4-[4-[11-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 165151379
2-(4-dibenzothiophen-4-yl-3-phenylphenyl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 163619693
2-dibenzothiophen-4-yl-4-(3-phenylphenyl)-6-[6-(4-phenylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 139442031
2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[6-(4-phenylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 139442046
2-[4-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155377434
2-chloro-4-(4-dibenzothiophen-4-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 156828340
2-dibenzothiophen-4-yl-4-(3-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 139441895
2-dibenzothiophen-4-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168831660
2-dibenzothiophen-4-yl-4-phenyl-6-[3-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 147261190

Frequently Asked Questions

What is the IUPAC name of 2-(7-dibenzothiophen-4-yl-5a,9a-dihydrodibenzofuran-2-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(7-dibenzothiophen-4-yl-5a,9a-dihydrodibenzofuran-2-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine (CID 166953265) is 2-(7-dibenzothiophen-4-yl-5a,9a-dihydrodibenzofuran-2-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(7-dibenzothiophen-4-yl-5a,9a-dihydrodibenzofuran-2-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(7-dibenzothiophen-4-yl-5a,9a-dihydrodibenzofuran-2-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine is C1=CC2c3cc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)ccc3OC2C=C1c1cccc2c1sc1ccccc12.
What is the InChIKey of 2-(7-dibenzothiophen-4-yl-5a,9a-dihydrodibenzofuran-2-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?
The InChIKey is ZXVQTLVEFMGCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3OS/c1-3-11-28(12-4-1)30-15-9-16-32(25-30)44-46-43(29-13-5-2-6-14-29)47-45(48-44)33-22-24-39-38(26-33)35-23-21-31(27-40(35)49-39)34-18-10-19-37-36-17-7-8-20-41(36)50-42(34)37/h1-27,35,40H.
What are the key properties of 2-(7-dibenzothiophen-4-yl-5a,9a-dihydrodibenzofuran-2-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?
2-(7-dibenzothiophen-4-yl-5a,9a-dihydrodibenzofuran-2-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 659.81 g/mol, XLogP of 11.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-dibenzothiophen-4-yl-5a,9a-dihydrodibenzofuran-2-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 166953265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).