N-(4-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(9,9-diphenylfluoren-4-yl)spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-amine

C68H47NS — CID 145280398

About N-(4-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(9,9-diphenylfluoren-4-yl)spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-amine

N-(4-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(9,9-diphenylfluoren-4-yl)spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-amine (PubChem CID 145280398) has the molecular formula C68H47NS and a molecular weight of 910.20 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(9,9-diphenylfluoren-4-yl)spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-amine.

Molecular Properties

• Compound Name: N-(4-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(9,9-diphenylfluoren-4-yl)spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-amine
• PubChem CID: 145280398
• Molecular Formula: C68H47NS
• Molecular Weight: 910.20 g/mol
• Exact Mass: 909.34
• IUPAC Name: N-(4-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(9,9-diphenylfluoren-4-yl)spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-amine
• SMILES: C1=CC2=C(CC1)c1ccccc1C21c2ccccc2-c2ccc(N(c3cccc4c3-c3ccccc3C4(c3ccccc3)c3ccccc3)C3C=CC(c4cccc5c4sc4ccccc45)=CC3)cc21
• InChI: InChI=1S/C68H47NS/c1-3-19-45(20-4-1)67(46-21-5-2-6-22-46)60-33-15-10-27-56(60)65-61(67)34-18-35-63(65)69(47-39-37-44(38-40-47)49-28-17-29-55-54-26-11-16-36-64(54)70-66(49)55)48-41-42-53-52-25-9-14-32-59(52)68(62(53)43-48)57-30-12-7-23-50(57)51-24-8-13-31-58(51)68/h1-7,9-23,25-39,41-43,47H,8,24,40H2
• InChIKey: UEHMYOZQBOSLIR-UHFFFAOYSA-N
• XLogP: 17.40
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.20
LogP ≤ 5	17.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(9,9-diphenylfluoren-4-yl)spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-amine?

The IUPAC name of N-(4-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(9,9-diphenylfluoren-4-yl)spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-amine (CID 145280398) is N-(4-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(9,9-diphenylfluoren-4-yl)spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-amine.

What is the SMILES notation for N-(4-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(9,9-diphenylfluoren-4-yl)spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-amine?

The canonical SMILES for N-(4-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(9,9-diphenylfluoren-4-yl)spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-amine is C1=CC2=C(CC1)c1ccccc1C21c2ccccc2-c2ccc(N(c3cccc4c3-c3ccccc3C4(c3ccccc3)c3ccccc3)C3C=CC(c4cccc5c4sc4ccccc45)=CC3)cc21.

What is the InChIKey of N-(4-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(9,9-diphenylfluoren-4-yl)spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-amine?

The InChIKey is UEHMYOZQBOSLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H47NS/c1-3-19-45(20-4-1)67(46-21-5-2-6-22-46)60-33-15-10-27-56(60)65-61(67)34-18-35-63(65)69(47-39-37-44(38-40-47)49-28-17-29-55-54-26-11-16-36-64(54)70-66(49)55)48-41-42-53-52-25-9-14-32-59(52)68(62(53)43-48)57-30-12-7-23-50(57)51-24-8-13-31-58(51)68/h1-7,9-23,25-39,41-43,47H,8,24,40H2.

What are the key properties of N-(4-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(9,9-diphenylfluoren-4-yl)spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-amine?

N-(4-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(9,9-diphenylfluoren-4-yl)spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-amine has a molecular weight of 910.20 g/mol, XLogP of 17.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(9,9-diphenylfluoren-4-yl)spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-amine is sourced from PubChem (CID 145280398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).