2-(9,9-dimethylfluoren-2-yl)-4-naphthalen-1-yl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-yl-1,3,5-triazine

C55H35N3S — CID 134529412

About 2-(9,9-dimethylfluoren-2-yl)-4-naphthalen-1-yl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-yl-1,3,5-triazine

2-(9,9-dimethylfluoren-2-yl)-4-naphthalen-1-yl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-yl-1,3,5-triazine (PubChem CID 134529412) has the molecular formula C55H35N3S and a molecular weight of 769.97 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-2-yl)-4-naphthalen-1-yl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(9,9-dimethylfluoren-2-yl)-4-naphthalen-1-yl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-yl-1,3,5-triazine
• PubChem CID: 134529412
• Molecular Formula: C55H35N3S
• Molecular Weight: 769.97 g/mol
• Exact Mass: 769.26
• IUPAC Name: 2-(9,9-dimethylfluoren-2-yl)-4-naphthalen-1-yl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-yl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3nc(-c4cccc5c4-c4sc6ccccc6c4C54c5ccccc5-c5ccccc54)nc(-c4cccc5ccccc45)n3)cc21
• InChI: InChI=1S/C55H35N3S/c1-54(2)42-24-9-5-18-35(42)38-30-29-33(31-46(38)54)51-56-52(39-22-13-16-32-15-3-4-17-34(32)39)58-53(57-51)41-23-14-27-45-48(41)50-49(40-21-8-12-28-47(40)59-50)55(45)43-25-10-6-19-36(43)37-20-7-11-26-44(37)55/h3-31H,1-2H3
• InChIKey: QZKDHVHFEDGUJB-UHFFFAOYSA-N
• XLogP: 13.89
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.97
LogP ≤ 5	13.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-4-naphthalen-1-yl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-yl-1,3,5-triazine?

The IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-4-naphthalen-1-yl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-yl-1,3,5-triazine (CID 134529412) is 2-(9,9-dimethylfluoren-2-yl)-4-naphthalen-1-yl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-yl-1,3,5-triazine.

What is the SMILES notation for 2-(9,9-dimethylfluoren-2-yl)-4-naphthalen-1-yl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-yl-1,3,5-triazine?

The canonical SMILES for 2-(9,9-dimethylfluoren-2-yl)-4-naphthalen-1-yl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-yl-1,3,5-triazine is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4cccc5c4-c4sc6ccccc6c4C54c5ccccc5-c5ccccc54)nc(-c4cccc5ccccc45)n3)cc21.

What is the InChIKey of 2-(9,9-dimethylfluoren-2-yl)-4-naphthalen-1-yl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-yl-1,3,5-triazine?

The InChIKey is QZKDHVHFEDGUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N3S/c1-54(2)42-24-9-5-18-35(42)38-30-29-33(31-46(38)54)51-56-52(39-22-13-16-32-15-3-4-17-34(32)39)58-53(57-51)41-23-14-27-45-48(41)50-49(40-21-8-12-28-47(40)59-50)55(45)43-25-10-6-19-36(43)37-20-7-11-26-44(37)55/h3-31H,1-2H3.

What are the key properties of 2-(9,9-dimethylfluoren-2-yl)-4-naphthalen-1-yl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-yl-1,3,5-triazine?

2-(9,9-dimethylfluoren-2-yl)-4-naphthalen-1-yl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-yl-1,3,5-triazine has a molecular weight of 769.97 g/mol, XLogP of 13.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-dimethylfluoren-2-yl)-4-naphthalen-1-yl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-yl-1,3,5-triazine is sourced from PubChem (CID 134529412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).