3-[1,5-dibutyl-7'-[7-(4-ethylphenyl)dibenzothiophen-3-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-7-methyldibenzothiophene

C62H60S2 — CID 130409804

About 3-[1,5-dibutyl-7'-[7-(4-ethylphenyl)dibenzothiophen-3-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-7-methyldibenzothiophene

3-[1,5-dibutyl-7'-[7-(4-ethylphenyl)dibenzothiophen-3-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-7-methyldibenzothiophene (PubChem CID 130409804) has the molecular formula C62H60S2 and a molecular weight of 869.30 g/mol. Its IUPAC name is 3-[1,5-dibutyl-7'-[7-(4-ethylphenyl)dibenzothiophen-3-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-7-methyldibenzothiophene.

Molecular Properties

• Compound Name: 3-[1,5-dibutyl-7'-[7-(4-ethylphenyl)dibenzothiophen-3-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-7-methyldibenzothiophene
• PubChem CID: 130409804
• Molecular Formula: C62H60S2
• Molecular Weight: 869.30 g/mol
• Exact Mass: 868.41
• IUPAC Name: 3-[1,5-dibutyl-7'-[7-(4-ethylphenyl)dibenzothiophen-3-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-7-methyldibenzothiophene
• SMILES: CCCCC12CCCC(CCCC)(CCC1)C21c2cc(-c3ccc4c(c3)sc3cc(C)ccc34)ccc2-c2ccc(-c3ccc4c(c3)sc3cc(-c5ccc(CC)cc5)ccc34)cc21
• InChI: InChI=1S/C62H60S2/c1-5-8-28-60-30-10-32-61(29-9-6-2,33-11-31-60)62(60)54-35-43(46-20-26-51-50-22-12-40(4)34-56(50)63-58(51)38-46)17-23-48(54)49-24-18-44(36-55(49)62)47-21-27-53-52-25-19-45(37-57(52)64-59(53)39-47)42-15-13-41(7-3)14-16-42/h12-27,34-39H,5-11,28-33H2,1-4H3
• InChIKey: BZYMPOCJSXBUQI-UHFFFAOYSA-N
• XLogP: 19.28
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.30
LogP ≤ 5	19.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[1,5-dibutyl-7'-[7-(4-ethylphenyl)dibenzothiophen-3-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-7-methyldibenzothiophene?

The IUPAC name of 3-[1,5-dibutyl-7'-[7-(4-ethylphenyl)dibenzothiophen-3-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-7-methyldibenzothiophene (CID 130409804) is 3-[1,5-dibutyl-7'-[7-(4-ethylphenyl)dibenzothiophen-3-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-7-methyldibenzothiophene.

What is the SMILES notation for 3-[1,5-dibutyl-7'-[7-(4-ethylphenyl)dibenzothiophen-3-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-7-methyldibenzothiophene?

The canonical SMILES for 3-[1,5-dibutyl-7'-[7-(4-ethylphenyl)dibenzothiophen-3-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-7-methyldibenzothiophene is CCCCC12CCCC(CCCC)(CCC1)C21c2cc(-c3ccc4c(c3)sc3cc(C)ccc34)ccc2-c2ccc(-c3ccc4c(c3)sc3cc(-c5ccc(CC)cc5)ccc34)cc21.

What is the InChIKey of 3-[1,5-dibutyl-7'-[7-(4-ethylphenyl)dibenzothiophen-3-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-7-methyldibenzothiophene?

The InChIKey is BZYMPOCJSXBUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H60S2/c1-5-8-28-60-30-10-32-61(29-9-6-2,33-11-31-60)62(60)54-35-43(46-20-26-51-50-22-12-40(4)34-56(50)63-58(51)38-46)17-23-48(54)49-24-18-44(36-55(49)62)47-21-27-53-52-25-19-45(37-57(52)64-59(53)39-47)42-15-13-41(7-3)14-16-42/h12-27,34-39H,5-11,28-33H2,1-4H3.

What are the key properties of 3-[1,5-dibutyl-7'-[7-(4-ethylphenyl)dibenzothiophen-3-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-7-methyldibenzothiophene?

3-[1,5-dibutyl-7'-[7-(4-ethylphenyl)dibenzothiophen-3-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-7-methyldibenzothiophene has a molecular weight of 869.30 g/mol, XLogP of 19.28, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1,5-dibutyl-7'-[7-(4-ethylphenyl)dibenzothiophen-3-yl]spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]-7-methyldibenzothiophene is sourced from PubChem (CID 130409804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).