4-(6-phenylspiro[1,9a-dihydrofluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene]-8'-yl)dibenzothiophene

C49H30S — CID 88558300

About 4-(6-phenylspiro[1,9a-dihydrofluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene]-8'-yl)dibenzothiophene

4-(6-phenylspiro[1,9a-dihydrofluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene]-8'-yl)dibenzothiophene (PubChem CID 88558300) has the molecular formula C49H30S and a molecular weight of 650.85 g/mol. Its IUPAC name is 4-(6-phenylspiro[1,9a-dihydrofluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene]-8'-yl)dibenzothiophene.

Molecular Properties

• Compound Name: 4-(6-phenylspiro[1,9a-dihydrofluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene]-8'-yl)dibenzothiophene
• PubChem CID: 88558300
• Molecular Formula: C49H30S
• Molecular Weight: 650.85 g/mol
• Exact Mass: 650.21
• IUPAC Name: 4-(6-phenylspiro[1,9a-dihydrofluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene]-8'-yl)dibenzothiophene
• SMILES: C1=CCC2C(=C1)c1cc(-c3ccccc3)ccc1C21c2cccc3c4ccc(-c5cccc6c5sc5ccccc56)cc4c4cccc1c4c23
• InChI: InChI=1S/C49H30S/c1-2-11-29(12-3-1)30-24-26-42-40(27-30)34-13-4-6-19-41(34)49(42)43-20-9-16-36-33-25-23-31(28-39(33)37-17-10-21-44(49)47(37)46(36)43)32-15-8-18-38-35-14-5-7-22-45(35)50-48(32)38/h1-18,20-28,41H,19H2
• InChIKey: IKEIWLUWGHKLKW-UHFFFAOYSA-N
• XLogP: 13.47
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.85
LogP ≤ 5	13.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(6-phenylspiro[1,9a-dihydrofluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene]-8'-yl)dibenzothiophene?

The IUPAC name of 4-(6-phenylspiro[1,9a-dihydrofluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene]-8'-yl)dibenzothiophene (CID 88558300) is 4-(6-phenylspiro[1,9a-dihydrofluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene]-8'-yl)dibenzothiophene.

What is the SMILES notation for 4-(6-phenylspiro[1,9a-dihydrofluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene]-8'-yl)dibenzothiophene?

The canonical SMILES for 4-(6-phenylspiro[1,9a-dihydrofluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene]-8'-yl)dibenzothiophene is C1=CCC2C(=C1)c1cc(-c3ccccc3)ccc1C21c2cccc3c4ccc(-c5cccc6c5sc5ccccc56)cc4c4cccc1c4c23.

What is the InChIKey of 4-(6-phenylspiro[1,9a-dihydrofluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene]-8'-yl)dibenzothiophene?

The InChIKey is IKEIWLUWGHKLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30S/c1-2-11-29(12-3-1)30-24-26-42-40(27-30)34-13-4-6-19-41(34)49(42)43-20-9-16-36-33-25-23-31(28-39(33)37-17-10-21-44(49)47(37)46(36)43)32-15-8-18-38-35-14-5-7-22-45(35)50-48(32)38/h1-18,20-28,41H,19H2.

What are the key properties of 4-(6-phenylspiro[1,9a-dihydrofluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene]-8'-yl)dibenzothiophene?

4-(6-phenylspiro[1,9a-dihydrofluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene]-8'-yl)dibenzothiophene has a molecular weight of 650.85 g/mol, XLogP of 13.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-phenylspiro[1,9a-dihydrofluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene]-8'-yl)dibenzothiophene is sourced from PubChem (CID 88558300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).