9-N'-naphthalen-1-yl-2-N-naphthalen-2-yl-2-N,9-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,9'-diamine

C59H38N2S — CID 134530034

About 9-N'-naphthalen-1-yl-2-N-naphthalen-2-yl-2-N,9-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,9'-diamine

9-N'-naphthalen-1-yl-2-N-naphthalen-2-yl-2-N,9-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,9'-diamine (PubChem CID 134530034) has the molecular formula C59H38N2S and a molecular weight of 807.03 g/mol. Its IUPAC name is 9-N'-naphthalen-1-yl-2-N-naphthalen-2-yl-2-N,9-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,9'-diamine.

Molecular Properties

• Compound Name: 9-N'-naphthalen-1-yl-2-N-naphthalen-2-yl-2-N,9-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,9'-diamine
• PubChem CID: 134530034
• Molecular Formula: C59H38N2S
• Molecular Weight: 807.03 g/mol
• Exact Mass: 806.28
• IUPAC Name: 9-N'-naphthalen-1-yl-2-N-naphthalen-2-yl-2-N,9-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,9'-diamine
• SMILES: c1ccc(N(c2ccc3c(c2)C2(c4ccccc4-3)c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3-c3c2sc2ccccc32)c2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C59H38N2S/c1-3-20-42(21-4-1)60(44-31-30-39-16-7-8-18-41(39)36-44)46-32-34-49-48-25-11-13-27-52(48)59(54(49)38-46)53-35-33-45(37-51(53)57-50-26-12-14-29-56(50)62-58(57)59)61(43-22-5-2-6-23-43)55-28-15-19-40-17-9-10-24-47(40)55/h1-38H
• InChIKey: HKFSTVBNCRDAKK-UHFFFAOYSA-N
• XLogP: 16.49
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.03
LogP ≤ 5	16.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-N'-naphthalen-1-yl-2-N-naphthalen-2-yl-2-N,9-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,9'-diamine?

The IUPAC name of 9-N'-naphthalen-1-yl-2-N-naphthalen-2-yl-2-N,9-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,9'-diamine (CID 134530034) is 9-N'-naphthalen-1-yl-2-N-naphthalen-2-yl-2-N,9-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,9'-diamine.

What is the SMILES notation for 9-N'-naphthalen-1-yl-2-N-naphthalen-2-yl-2-N,9-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,9'-diamine?

The canonical SMILES for 9-N'-naphthalen-1-yl-2-N-naphthalen-2-yl-2-N,9-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,9'-diamine is c1ccc(N(c2ccc3c(c2)C2(c4ccccc4-3)c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3-c3c2sc2ccccc32)c2ccc3ccccc3c2)cc1.

What is the InChIKey of 9-N'-naphthalen-1-yl-2-N-naphthalen-2-yl-2-N,9-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,9'-diamine?

The InChIKey is HKFSTVBNCRDAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N2S/c1-3-20-42(21-4-1)60(44-31-30-39-16-7-8-18-41(39)36-44)46-32-34-49-48-25-11-13-27-52(48)59(54(49)38-46)53-35-33-45(37-51(53)57-50-26-12-14-29-56(50)62-58(57)59)61(43-22-5-2-6-23-43)55-28-15-19-40-17-9-10-24-47(40)55/h1-38H.

What are the key properties of 9-N'-naphthalen-1-yl-2-N-naphthalen-2-yl-2-N,9-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,9'-diamine?

9-N'-naphthalen-1-yl-2-N-naphthalen-2-yl-2-N,9-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,9'-diamine has a molecular weight of 807.03 g/mol, XLogP of 16.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N'-naphthalen-1-yl-2-N-naphthalen-2-yl-2-N,9-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,9'-diamine is sourced from PubChem (CID 134530034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).