2-[3'-(5,5-dimethyl-8,9-didehydrodibenzothiophen-2-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-4-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine

C60H52N2S2 — CID 170045377

About 2-[3'-(5,5-dimethyl-8,9-didehydrodibenzothiophen-2-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-4-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine

2-[3'-(5,5-dimethyl-8,9-didehydrodibenzothiophen-2-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-4-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170045377) has the molecular formula C60H52N2S2 and a molecular weight of 865.22 g/mol. Its IUPAC name is 2-[3'-(5,5-dimethyl-8,9-didehydrodibenzothiophen-2-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-4-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[3'-(5,5-dimethyl-8,9-didehydrodibenzothiophen-2-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-4-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 170045377
• Molecular Formula: C60H52N2S2
• Molecular Weight: 865.22 g/mol
• Exact Mass: 864.36
• IUPAC Name: 2-[3'-(5,5-dimethyl-8,9-didehydrodibenzothiophen-2-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-4-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: CCC1CC2CC(C)C3(c4ccccc4-c4c3ccc(-c3ccc5c(c3)-c3c#cccc3S5(C)C)c4-c3nc(-c4cccc(-c5ccccc5)c4)c4sc5c(c4n3)CCC=C5)C(C1)C2
• InChI: InChI=1S/C60H52N2S2/c1-5-37-31-38-30-36(2)60(43(32-37)33-38)49-23-12-9-21-46(49)54-50(60)28-27-44(41-26-29-53-48(35-41)45-20-11-14-25-52(45)64(53,3)4)55(54)59-61-56(58-57(62-59)47-22-10-13-24-51(47)63-58)42-19-15-18-40(34-42)39-16-7-6-8-17-39/h6-9,12-19,21,23-29,34-38,43H,5,10,22,30-33H2,1-4H3
• InChIKey: DYDALFWTURYGFO-UHFFFAOYSA-N
• XLogP: 16.13
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.22
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[3'-(5,5-dimethyl-8,9-didehydrodibenzothiophen-2-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-4-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-[3'-(5,5-dimethyl-8,9-didehydrodibenzothiophen-2-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-4-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine (CID 170045377) is 2-[3'-(5,5-dimethyl-8,9-didehydrodibenzothiophen-2-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-4-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-[3'-(5,5-dimethyl-8,9-didehydrodibenzothiophen-2-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-4-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-[3'-(5,5-dimethyl-8,9-didehydrodibenzothiophen-2-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-4-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine is CCC1CC2CC(C)C3(c4ccccc4-c4c3ccc(-c3ccc5c(c3)-c3c#cccc3S5(C)C)c4-c3nc(-c4cccc(-c5ccccc5)c4)c4sc5c(c4n3)CCC=C5)C(C1)C2.

What is the InChIKey of 2-[3'-(5,5-dimethyl-8,9-didehydrodibenzothiophen-2-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-4-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is DYDALFWTURYGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H52N2S2/c1-5-37-31-38-30-36(2)60(43(32-37)33-38)49-23-12-9-21-46(49)54-50(60)28-27-44(41-26-29-53-48(35-41)45-20-11-14-25-52(45)64(53,3)4)55(54)59-61-56(58-57(62-59)47-22-10-13-24-51(47)63-58)42-19-15-18-40(34-42)39-16-7-6-8-17-39/h6-9,12-19,21,23-29,34-38,43H,5,10,22,30-33H2,1-4H3.

What are the key properties of 2-[3'-(5,5-dimethyl-8,9-didehydrodibenzothiophen-2-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-4-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine?

2-[3'-(5,5-dimethyl-8,9-didehydrodibenzothiophen-2-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-4-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 865.22 g/mol, XLogP of 16.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3'-(5,5-dimethyl-8,9-didehydrodibenzothiophen-2-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-4-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170045377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).