2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine

C50H41N3 — CID 167353704

About 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine

2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine (PubChem CID 167353704) has the molecular formula C50H41N3 and a molecular weight of 683.90 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine
• PubChem CID: 167353704
• Molecular Formula: C50H41N3
• Molecular Weight: 683.90 g/mol
• Exact Mass: 683.33
• IUPAC Name: 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)-c4c(ccc6ccccc46)C54C5CC6CC(C5)CC4C6)n3)cc21
• InChI: InChI=1S/C50H41N3/c1-49(2)41-15-9-8-14-38(41)39-19-16-34(28-44(39)49)48-52-46(32-11-4-3-5-12-32)51-47(53-48)33-18-20-42-40(27-33)45-37-13-7-6-10-31(37)17-21-43(45)50(42)35-23-29-22-30(25-35)26-36(50)24-29/h3-21,27-30,35-36H,22-26H2,1-2H3
• InChIKey: RTBAKFVINVTPEY-UHFFFAOYSA-N
• XLogP: 12.05
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.90
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine?

The IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine (CID 167353704) is 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine.

What is the SMILES notation for 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine?

The canonical SMILES for 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)-c4c(ccc6ccccc46)C54C5CC6CC(C5)CC4C6)n3)cc21.

What is the InChIKey of 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine?

The InChIKey is RTBAKFVINVTPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41N3/c1-49(2)41-15-9-8-14-38(41)39-19-16-34(28-44(39)49)48-52-46(32-11-4-3-5-12-32)51-47(53-48)33-18-20-42-40(27-33)45-37-13-7-6-10-31(37)17-21-43(45)50(42)35-23-29-22-30(25-35)26-36(50)24-29/h3-21,27-30,35-36H,22-26H2,1-2H3.

What are the key properties of 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine?

2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine has a molecular weight of 683.90 g/mol, XLogP of 12.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine is sourced from PubChem (CID 167353704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).