2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[8-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine

C70H41N3OS — CID 156734654

About 2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[8-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine

2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[8-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine (PubChem CID 156734654) has the molecular formula C70H41N3OS and a molecular weight of 972.18 g/mol. Its IUPAC name is 2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[8-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[8-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
• PubChem CID: 156734654
• Molecular Formula: C70H41N3OS
• Molecular Weight: 972.18 g/mol
• Exact Mass: 971.30
• IUPAC Name: 2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[8-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc5sc6ccccc6c5c4)nc(-c4cccc5oc6ccc(-c7cccc(-c8ccc9c(c8)-c8ccccc8C98c9ccccc9-c9ccccc98)c7)cc6c45)n3)cc2)cc1
• InChI: InChI=1S/C70H41N3OS/c1-2-14-42(15-3-1)43-28-30-44(31-29-43)67-71-68(49-34-37-65-56(41-49)53-21-7-11-27-64(53)75-65)73-69(72-67)54-22-13-26-63-66(54)57-40-48(33-36-62(57)74-63)46-17-12-16-45(38-46)47-32-35-61-55(39-47)52-20-6-10-25-60(52)70(61)58-23-8-4-18-50(58)51-19-5-9-24-59(51)70/h1-41H
• InChIKey: AHBCEFSGZQJSCZ-UHFFFAOYSA-N
• XLogP: 18.48
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.18
LogP ≤ 5	18.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[8-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[8-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine (CID 156734654) is 2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[8-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine.

What is the SMILES notation for 2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[8-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine?

The canonical SMILES for 2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[8-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccc5sc6ccccc6c5c4)nc(-c4cccc5oc6ccc(-c7cccc(-c8ccc9c(c8)-c8ccccc8C98c9ccccc9-c9ccccc98)c7)cc6c45)n3)cc2)cc1.

What is the InChIKey of 2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[8-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine?

The InChIKey is AHBCEFSGZQJSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H41N3OS/c1-2-14-42(15-3-1)43-28-30-44(31-29-43)67-71-68(49-34-37-65-56(41-49)53-21-7-11-27-64(53)75-65)73-69(72-67)54-22-13-26-63-66(54)57-40-48(33-36-62(57)74-63)46-17-12-16-45(38-46)47-32-35-61-55(39-47)52-20-6-10-25-60(52)70(61)58-23-8-4-18-50(58)51-19-5-9-24-59(51)70/h1-41H.

What are the key properties of 2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[8-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine?

2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[8-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine has a molecular weight of 972.18 g/mol, XLogP of 18.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[8-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine is sourced from PubChem (CID 156734654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).