N-(9,9-diphenylfluoren-2-yl)-7,7-dimethyl-N-naphthalen-2-yl-12-phenylfluoreno[2,3-b][1]benzothiol-9-amine

C62H43NS — CID 171401772

About N-(9,9-diphenylfluoren-2-yl)-7,7-dimethyl-N-naphthalen-2-yl-12-phenylfluoreno[2,3-b][1]benzothiol-9-amine

N-(9,9-diphenylfluoren-2-yl)-7,7-dimethyl-N-naphthalen-2-yl-12-phenylfluoreno[2,3-b][1]benzothiol-9-amine (PubChem CID 171401772) has the molecular formula C62H43NS and a molecular weight of 834.10 g/mol. Its IUPAC name is N-(9,9-diphenylfluoren-2-yl)-7,7-dimethyl-N-naphthalen-2-yl-12-phenylfluoreno[2,3-b][1]benzothiol-9-amine.

Molecular Properties

• Compound Name: N-(9,9-diphenylfluoren-2-yl)-7,7-dimethyl-N-naphthalen-2-yl-12-phenylfluoreno[2,3-b][1]benzothiol-9-amine
• PubChem CID: 171401772
• Molecular Formula: C62H43NS
• Molecular Weight: 834.10 g/mol
• Exact Mass: 833.31
• IUPAC Name: N-(9,9-diphenylfluoren-2-yl)-7,7-dimethyl-N-naphthalen-2-yl-12-phenylfluoreno[2,3-b][1]benzothiol-9-amine
• SMILES: CC1(C)c2cc(N(c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)c3ccc4ccccc4c3)ccc2-c2c1cc1sc3ccccc3c1c2-c1ccccc1
• InChI: InChI=1S/C62H43NS/c1-61(2)53-37-46(33-35-50(53)59-55(61)39-57-60(51-27-15-17-29-56(51)64-57)58(59)41-19-6-3-7-20-41)63(45-31-30-40-18-12-13-21-42(40)36-45)47-32-34-49-48-26-14-16-28-52(48)62(54(49)38-47,43-22-8-4-9-23-43)44-24-10-5-11-25-44/h3-39H,1-2H3
• InChIKey: NEKQXFQGLXRWMA-UHFFFAOYSA-N
• XLogP: 17.01
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.10
LogP ≤ 5	17.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-(9,9-diphenylfluoren-2-yl)-7,7-dimethyl-N-naphthalen-2-yl-12-phenylfluoreno[2,3-b][1]benzothiol-9-amine?

The IUPAC name of N-(9,9-diphenylfluoren-2-yl)-7,7-dimethyl-N-naphthalen-2-yl-12-phenylfluoreno[2,3-b][1]benzothiol-9-amine (CID 171401772) is N-(9,9-diphenylfluoren-2-yl)-7,7-dimethyl-N-naphthalen-2-yl-12-phenylfluoreno[2,3-b][1]benzothiol-9-amine.

What is the SMILES notation for N-(9,9-diphenylfluoren-2-yl)-7,7-dimethyl-N-naphthalen-2-yl-12-phenylfluoreno[2,3-b][1]benzothiol-9-amine?

The canonical SMILES for N-(9,9-diphenylfluoren-2-yl)-7,7-dimethyl-N-naphthalen-2-yl-12-phenylfluoreno[2,3-b][1]benzothiol-9-amine is CC1(C)c2cc(N(c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)c3ccc4ccccc4c3)ccc2-c2c1cc1sc3ccccc3c1c2-c1ccccc1.

What is the InChIKey of N-(9,9-diphenylfluoren-2-yl)-7,7-dimethyl-N-naphthalen-2-yl-12-phenylfluoreno[2,3-b][1]benzothiol-9-amine?

The InChIKey is NEKQXFQGLXRWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H43NS/c1-61(2)53-37-46(33-35-50(53)59-55(61)39-57-60(51-27-15-17-29-56(51)64-57)58(59)41-19-6-3-7-20-41)63(45-31-30-40-18-12-13-21-42(40)36-45)47-32-34-49-48-26-14-16-28-52(48)62(54(49)38-47,43-22-8-4-9-23-43)44-24-10-5-11-25-44/h3-39H,1-2H3.

What are the key properties of N-(9,9-diphenylfluoren-2-yl)-7,7-dimethyl-N-naphthalen-2-yl-12-phenylfluoreno[2,3-b][1]benzothiol-9-amine?

N-(9,9-diphenylfluoren-2-yl)-7,7-dimethyl-N-naphthalen-2-yl-12-phenylfluoreno[2,3-b][1]benzothiol-9-amine has a molecular weight of 834.10 g/mol, XLogP of 17.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-diphenylfluoren-2-yl)-7,7-dimethyl-N-naphthalen-2-yl-12-phenylfluoreno[2,3-b][1]benzothiol-9-amine is sourced from PubChem (CID 171401772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).