4-(2-phenylspiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-3'-yl)dibenzothiophene

C49H28S — CID 88558298

About 4-(2-phenylspiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-3'-yl)dibenzothiophene

4-(2-phenylspiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-3'-yl)dibenzothiophene (PubChem CID 88558298) has the molecular formula C49H28S and a molecular weight of 648.83 g/mol. Its IUPAC name is 4-(2-phenylspiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-3'-yl)dibenzothiophene.

Molecular Properties

• Compound Name: 4-(2-phenylspiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-3'-yl)dibenzothiophene
• PubChem CID: 88558298
• Molecular Formula: C49H28S
• Molecular Weight: 648.83 g/mol
• Exact Mass: 648.19
• IUPAC Name: 4-(2-phenylspiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-3'-yl)dibenzothiophene
• SMILES: c1ccc(-c2ccc3c(c2)C2(c4ccccc4-3)c3cccc4c5ccccc5c5cc(-c6cccc7c6sc6ccccc67)cc2c5c34)cc1
• InChI: InChI=1S/C49H28S/c1-2-12-29(13-3-1)30-24-25-36-35-16-6-8-21-41(35)49(43(36)27-30)42-22-11-19-38-33-14-4-5-15-34(33)40-26-31(28-44(49)47(40)46(38)42)32-18-10-20-39-37-17-7-9-23-45(37)50-48(32)39/h1-28H
• InChIKey: ZBSOBJHAQGLOIJ-UHFFFAOYSA-N
• XLogP: 13.52
• 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	648.83
LogP ≤ 5	13.52
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-(2-phenylspiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-3'-yl)dibenzothiophene?

The IUPAC name of 4-(2-phenylspiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-3'-yl)dibenzothiophene (CID 88558298) is 4-(2-phenylspiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-3'-yl)dibenzothiophene.

What is the SMILES notation for 4-(2-phenylspiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-3'-yl)dibenzothiophene?

The canonical SMILES for 4-(2-phenylspiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-3'-yl)dibenzothiophene is c1ccc(-c2ccc3c(c2)C2(c4ccccc4-3)c3cccc4c5ccccc5c5cc(-c6cccc7c6sc6ccccc67)cc2c5c34)cc1.

What is the InChIKey of 4-(2-phenylspiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-3'-yl)dibenzothiophene?

The InChIKey is ZBSOBJHAQGLOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28S/c1-2-12-29(13-3-1)30-24-25-36-35-16-6-8-21-41(35)49(43(36)27-30)42-22-11-19-38-33-14-4-5-15-34(33)40-26-31(28-44(49)47(40)46(38)42)32-18-10-20-39-37-17-7-9-23-45(37)50-48(32)39/h1-28H.

What are the key properties of 4-(2-phenylspiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-3'-yl)dibenzothiophene?

4-(2-phenylspiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-3'-yl)dibenzothiophene has a molecular weight of 648.83 g/mol, XLogP of 13.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-phenylspiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-3'-yl)dibenzothiophene is sourced from PubChem (CID 88558298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).