2-phenyl-4-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine

C49H29N5OS — CID 158321422

IUPAC2-phenyl-4-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5sc6cccc(-c7nc(-c8ccccc8)nc8c7oc7ccccc78)c6c5c4)n3)c2)cc1
InChIInChI=1S/C49H29N5OS/c1-4-14-30(15-5-1)33-20-12-21-34(28-33)48-52-47(32-18-8-3-9-19-32)53-49(54-48)35-26-27-40-38(29-35)42-37(23-13-25-41(42)56-40)44-45-43(36-22-10-11-24-39(36)55-45)50-46(51-44)31-16-6-2-7-17-31/h1-29H
InChIKeyBKSUCBQYAVXWFH-UHFFFAOYSA-N
MW735.87 g/mol
LogP12.93
Rot. Bonds6

About 2-phenyl-4-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine

2-phenyl-4-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 158321422) has the molecular formula C49H29N5OS and a molecular weight of 735.87 g/mol. Its IUPAC name is 2-phenyl-4-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-phenyl-4-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID158321422
Molecular FormulaC49H29N5OS
Molecular Weight735.87 g/mol
Exact Mass735.21
IUPAC Name2-phenyl-4-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5sc6cccc(-c7nc(-c8ccccc8)nc8c7oc7ccccc78)c6c5c4)n3)c2)cc1
InChIInChI=1S/C49H29N5OS/c1-4-14-30(15-5-1)33-20-12-21-34(28-33)48-52-47(32-18-8-3-9-19-32)53-49(54-48)35-26-27-40-38(29-35)42-37(23-13-25-41(42)56-40)44-45-43(36-22-10-11-24-39(36)55-45)50-46(51-44)31-16-6-2-7-17-31/h1-29H
InChIKeyBKSUCBQYAVXWFH-UHFFFAOYSA-N
XLogP12.93
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.87
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 142519730
4-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 148739924
4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 154978385
2-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 147750654
2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 153196260
4-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 149212477
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine;4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-phenyl-4-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 159314383
4-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 142519215
4-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 153309597
2-[4-dibenzothiophen-1-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 146648179
2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 146962855
2-(3-phenylphenyl)-4-[2-[2-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489845

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-phenyl-4-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 158321422) is 2-phenyl-4-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-phenyl-4-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-phenyl-4-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5sc6cccc(-c7nc(-c8ccccc8)nc8c7oc7ccccc78)c6c5c4)n3)c2)cc1.
What is the InChIKey of 2-phenyl-4-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is BKSUCBQYAVXWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5OS/c1-4-14-30(15-5-1)33-20-12-21-34(28-33)48-52-47(32-18-8-3-9-19-32)53-49(54-48)35-26-27-40-38(29-35)42-37(23-13-25-41(42)56-40)44-45-43(36-22-10-11-24-39(36)55-45)50-46(51-44)31-16-6-2-7-17-31/h1-29H.
What are the key properties of 2-phenyl-4-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
2-phenyl-4-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 735.87 g/mol, XLogP of 12.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 158321422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).