2-[7-(7H-fluoreno[4,3-b][1]benzothiol-7-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine

C52H31N3OS — CID 146520081

IUPAC2-[7-(7H-fluoreno[4,3-b][1]benzothiol-7-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6cc(C7c8ccccc8-c8c7ccc7c8sc8ccccc87)ccc6c45)n3)cc2)cc1
InChIInChI=1S/C52H31N3OS/c1-3-12-31(13-4-1)32-22-24-34(25-23-32)51-53-50(33-14-5-2-6-15-33)54-52(55-51)42-19-11-20-43-47(42)40-27-26-35(30-44(40)56-43)46-37-17-7-8-18-38(37)48-41(46)29-28-39-36-16-9-10-21-45(36)57-49(39)48/h1-30,46H
InChIKeyHIYZMWPZRZWIAK-UHFFFAOYSA-N
MW745.91 g/mol
LogP13.97
Rot. Bonds5

About 2-[7-(7H-fluoreno[4,3-b][1]benzothiol-7-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine

2-[7-(7H-fluoreno[4,3-b][1]benzothiol-7-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 146520081) has the molecular formula C52H31N3OS and a molecular weight of 745.91 g/mol. Its IUPAC name is 2-[7-(7H-fluoreno[4,3-b][1]benzothiol-7-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[7-(7H-fluoreno[4,3-b][1]benzothiol-7-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID146520081
Molecular FormulaC52H31N3OS
Molecular Weight745.91 g/mol
Exact Mass745.22
IUPAC Name2-[7-(7H-fluoreno[4,3-b][1]benzothiol-7-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6cc(C7c8ccccc8-c8c7ccc7c8sc8ccccc87)ccc6c45)n3)cc2)cc1
InChIInChI=1S/C52H31N3OS/c1-3-12-31(13-4-1)32-22-24-34(25-23-32)51-53-50(33-14-5-2-6-15-33)54-52(55-51)42-19-11-20-43-47(42)40-27-26-35(30-44(40)56-43)46-37-17-7-8-18-38(37)48-41(46)29-28-39-36-16-9-10-21-45(36)57-49(39)48/h1-30,46H
InChIKeyHIYZMWPZRZWIAK-UHFFFAOYSA-N
XLogP13.97
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.91
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(7-naphtho[1,2-b][1]benzothiol-4-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166741125
2,4-diphenyl-6-[7-(3-thiaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)dibenzofuran-1-yl]-1,3,5-triazine
CID 146334242
CID 174104062
CID 174104062
2-dibenzofuran-1-yl-4-naphtho[1,2-b][1]benzothiol-3-yl-6-phenyl-1,3,5-triazine;2-dibenzofuran-3-yl-4-naphtho[1,2-b][1]benzothiol-3-yl-6-phenyl-1,3,5-triazine;2-naphtho[1,2-b][1]benzothiol-3-yl-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 167673267
2-dibenzofuran-3-yl-4-(9-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166952304
2-[9-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 176773463
2-[3-[9-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 176773453
2,4-diphenyl-6-[9-[2-(4-phenylphenyl)dibenzothiophen-4-yl]dibenzofuran-3-yl]-1,3,5-triazine
CID 170201721
2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 170151778
2-(3-dibenzofuran-3-ylphenyl)-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171445744
2-dibenzofuran-1-yl-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-17-yl)-1,3,5-triazine
CID 170268666
2-(6-dibenzofuran-1-yldibenzothiophen-3-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 155377443

Frequently Asked Questions

What is the IUPAC name of 2-[7-(7H-fluoreno[4,3-b][1]benzothiol-7-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[7-(7H-fluoreno[4,3-b][1]benzothiol-7-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (CID 146520081) is 2-[7-(7H-fluoreno[4,3-b][1]benzothiol-7-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[7-(7H-fluoreno[4,3-b][1]benzothiol-7-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[7-(7H-fluoreno[4,3-b][1]benzothiol-7-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6cc(C7c8ccccc8-c8c7ccc7c8sc8ccccc87)ccc6c45)n3)cc2)cc1.
What is the InChIKey of 2-[7-(7H-fluoreno[4,3-b][1]benzothiol-7-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is HIYZMWPZRZWIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3OS/c1-3-12-31(13-4-1)32-22-24-34(25-23-32)51-53-50(33-14-5-2-6-15-33)54-52(55-51)42-19-11-20-43-47(42)40-27-26-35(30-44(40)56-43)46-37-17-7-8-18-38(37)48-41(46)29-28-39-36-16-9-10-21-45(36)57-49(39)48/h1-30,46H.
What are the key properties of 2-[7-(7H-fluoreno[4,3-b][1]benzothiol-7-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
2-[7-(7H-fluoreno[4,3-b][1]benzothiol-7-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 745.91 g/mol, XLogP of 13.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(7H-fluoreno[4,3-b][1]benzothiol-7-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 146520081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).