2-N-dibenzothiophen-2-yl-8-N'-dibenzothiophen-4-yl-2-N,8-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine

C63H38N2S3 — CID 134529832

About 2-N-dibenzothiophen-2-yl-8-N'-dibenzothiophen-4-yl-2-N,8-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine

2-N-dibenzothiophen-2-yl-8-N'-dibenzothiophen-4-yl-2-N,8-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine (PubChem CID 134529832) has the molecular formula C63H38N2S3 and a molecular weight of 919.21 g/mol. Its IUPAC name is 2-N-dibenzothiophen-2-yl-8-N'-dibenzothiophen-4-yl-2-N,8-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine.

Molecular Properties

• Compound Name: 2-N-dibenzothiophen-2-yl-8-N'-dibenzothiophen-4-yl-2-N,8-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine
• PubChem CID: 134529832
• Molecular Formula: C63H38N2S3
• Molecular Weight: 919.21 g/mol
• Exact Mass: 918.22
• IUPAC Name: 2-N-dibenzothiophen-2-yl-8-N'-dibenzothiophen-4-yl-2-N,8-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine
• SMILES: c1ccc(N(c2ccc3c(c2)C2(c4ccccc4-3)c3cc(N(c4ccccc4)c4cccc5c4sc4ccccc45)ccc3-c3c2sc2ccccc32)c2ccc3sc4ccccc4c3c2)cc1
• InChI: InChI=1S/C63H38N2S3/c1-3-16-39(17-4-1)64(41-32-35-59-51(36-41)47-22-9-12-27-56(47)66-59)42-30-33-45-44-20-7-11-25-52(44)63(53(45)37-42)54-38-43(31-34-49(54)60-50-23-10-14-29-58(50)68-62(60)63)65(40-18-5-2-6-19-40)55-26-15-24-48-46-21-8-13-28-57(46)67-61(48)55/h1-38H
• InChIKey: NPNFXDYJWKQOKH-UHFFFAOYSA-N
• XLogP: 18.92
• TPSA: 6.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.21
LogP ≤ 5	18.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-N-dibenzothiophen-2-yl-8-N'-dibenzothiophen-4-yl-2-N,8-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine?

The IUPAC name of 2-N-dibenzothiophen-2-yl-8-N'-dibenzothiophen-4-yl-2-N,8-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine (CID 134529832) is 2-N-dibenzothiophen-2-yl-8-N'-dibenzothiophen-4-yl-2-N,8-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine.

What is the SMILES notation for 2-N-dibenzothiophen-2-yl-8-N'-dibenzothiophen-4-yl-2-N,8-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine?

The canonical SMILES for 2-N-dibenzothiophen-2-yl-8-N'-dibenzothiophen-4-yl-2-N,8-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine is c1ccc(N(c2ccc3c(c2)C2(c4ccccc4-3)c3cc(N(c4ccccc4)c4cccc5c4sc4ccccc45)ccc3-c3c2sc2ccccc32)c2ccc3sc4ccccc4c3c2)cc1.

What is the InChIKey of 2-N-dibenzothiophen-2-yl-8-N'-dibenzothiophen-4-yl-2-N,8-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine?

The InChIKey is NPNFXDYJWKQOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H38N2S3/c1-3-16-39(17-4-1)64(41-32-35-59-51(36-41)47-22-9-12-27-56(47)66-59)42-30-33-45-44-20-7-11-25-52(44)63(53(45)37-42)54-38-43(31-34-49(54)60-50-23-10-14-29-58(50)68-62(60)63)65(40-18-5-2-6-19-40)55-26-15-24-48-46-21-8-13-28-57(46)67-61(48)55/h1-38H.

What are the key properties of 2-N-dibenzothiophen-2-yl-8-N'-dibenzothiophen-4-yl-2-N,8-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine?

2-N-dibenzothiophen-2-yl-8-N'-dibenzothiophen-4-yl-2-N,8-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine has a molecular weight of 919.21 g/mol, XLogP of 18.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-dibenzothiophen-2-yl-8-N'-dibenzothiophen-4-yl-2-N,8-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine is sourced from PubChem (CID 134529832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).