7,7-dimethyl-5-phenyl-2-[4-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)-1,3,5-triazin-2-yl]indeno[2,1-b]carbazole

C61H40N4 — CID 90059506

About 7,7-dimethyl-5-phenyl-2-[4-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)-1,3,5-triazin-2-yl]indeno[2,1-b]carbazole

7,7-dimethyl-5-phenyl-2-[4-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)-1,3,5-triazin-2-yl]indeno[2,1-b]carbazole (PubChem CID 90059506) has the molecular formula C61H40N4 and a molecular weight of 829.02 g/mol. Its IUPAC name is 7,7-dimethyl-5-phenyl-2-[4-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)-1,3,5-triazin-2-yl]indeno[2,1-b]carbazole.

Molecular Properties

• Compound Name: 7,7-dimethyl-5-phenyl-2-[4-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)-1,3,5-triazin-2-yl]indeno[2,1-b]carbazole
• PubChem CID: 90059506
• Molecular Formula: C61H40N4
• Molecular Weight: 829.02 g/mol
• Exact Mass: 828.33
• IUPAC Name: 7,7-dimethyl-5-phenyl-2-[4-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)-1,3,5-triazin-2-yl]indeno[2,1-b]carbazole
• SMILES: CC1(C)c2ccccc2-c2cc3c4cc(-c5nc(-c6ccccc6)nc(-c6cccc7c6C6(c8ccccc8-c8ccccc86)c6ccccc6-7)n5)ccc4n(-c4ccccc4)c3cc21
• InChI: InChI=1S/C61H40N4/c1-60(2)49-28-13-9-25-43(49)46-35-48-47-34-38(32-33-54(47)65(55(48)36-53(46)60)39-20-7-4-8-21-39)58-62-57(37-18-5-3-6-19-37)63-59(64-58)45-27-17-26-44-42-24-12-16-31-52(42)61(56(44)45)50-29-14-10-22-40(50)41-23-11-15-30-51(41)61/h3-36H,1-2H3
• InChIKey: SFSJOQSJRHQCOC-UHFFFAOYSA-N
• XLogP: 14.62
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.02
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-5-phenyl-2-[4-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)-1,3,5-triazin-2-yl]indeno[2,1-b]carbazole?

The IUPAC name of 7,7-dimethyl-5-phenyl-2-[4-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)-1,3,5-triazin-2-yl]indeno[2,1-b]carbazole (CID 90059506) is 7,7-dimethyl-5-phenyl-2-[4-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)-1,3,5-triazin-2-yl]indeno[2,1-b]carbazole.

What is the SMILES notation for 7,7-dimethyl-5-phenyl-2-[4-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)-1,3,5-triazin-2-yl]indeno[2,1-b]carbazole?

The canonical SMILES for 7,7-dimethyl-5-phenyl-2-[4-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)-1,3,5-triazin-2-yl]indeno[2,1-b]carbazole is CC1(C)c2ccccc2-c2cc3c4cc(-c5nc(-c6ccccc6)nc(-c6cccc7c6C6(c8ccccc8-c8ccccc86)c6ccccc6-7)n5)ccc4n(-c4ccccc4)c3cc21.

What is the InChIKey of 7,7-dimethyl-5-phenyl-2-[4-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)-1,3,5-triazin-2-yl]indeno[2,1-b]carbazole?

The InChIKey is SFSJOQSJRHQCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H40N4/c1-60(2)49-28-13-9-25-43(49)46-35-48-47-34-38(32-33-54(47)65(55(48)36-53(46)60)39-20-7-4-8-21-39)58-62-57(37-18-5-3-6-19-37)63-59(64-58)45-27-17-26-44-42-24-12-16-31-52(42)61(56(44)45)50-29-14-10-22-40(50)41-23-11-15-30-51(41)61/h3-36H,1-2H3.

What are the key properties of 7,7-dimethyl-5-phenyl-2-[4-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)-1,3,5-triazin-2-yl]indeno[2,1-b]carbazole?

7,7-dimethyl-5-phenyl-2-[4-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)-1,3,5-triazin-2-yl]indeno[2,1-b]carbazole has a molecular weight of 829.02 g/mol, XLogP of 14.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-dimethyl-5-phenyl-2-[4-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)-1,3,5-triazin-2-yl]indeno[2,1-b]carbazole is sourced from PubChem (CID 90059506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).