4-(3,5-diphenylphenyl)-2-spiro[fluorene-9,20'-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene]-4-yl-[1]benzofuro[3,2-d]pyrimidine

C77H44N2O — CID 155186218

About 4-(3,5-diphenylphenyl)-2-spiro[fluorene-9,20'-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene]-4-yl-[1]benzofuro[3,2-d]pyrimidine

4-(3,5-diphenylphenyl)-2-spiro[fluorene-9,20'-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene]-4-yl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 155186218) has the molecular formula C77H44N2O and a molecular weight of 1013.21 g/mol. Its IUPAC name is 4-(3,5-diphenylphenyl)-2-spiro[fluorene-9,20'-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene]-4-yl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(3,5-diphenylphenyl)-2-spiro[fluorene-9,20'-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene]-4-yl-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 155186218
• Molecular Formula: C77H44N2O
• Molecular Weight: 1013.21 g/mol
• Exact Mass: 1012.35
• IUPAC Name: 4-(3,5-diphenylphenyl)-2-spiro[fluorene-9,20'-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene]-4-yl-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4cccc5c4-c4ccccc4C54c5cc6c7ccccc7c7ccccc7c6cc5-c5cc6c7ccccc7c7ccccc7c6cc54)nc4c3oc3ccccc34)c2)cc1
• InChI: InChI=1S/C77H44N2O/c1-3-20-45(21-4-1)47-38-48(46-22-5-2-6-23-46)40-49(39-47)73-75-74(59-33-16-18-37-71(59)80-75)79-76(78-73)60-34-19-36-68-72(60)58-32-15-17-35-67(58)77(68)69-43-63-56-30-13-9-26-52(56)50-24-7-11-28-54(50)61(63)41-65(69)66-42-62-55-29-12-8-25-51(55)53-27-10-14-31-57(53)64(62)44-70(66)77/h1-44H
• InChIKey: HPISHCLFVDIIOJ-UHFFFAOYSA-N
• XLogP: 20.31
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.21
LogP ≤ 5	20.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-diphenylphenyl)-2-spiro[fluorene-9,20'-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene]-4-yl-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 4-(3,5-diphenylphenyl)-2-spiro[fluorene-9,20'-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene]-4-yl-[1]benzofuro[3,2-d]pyrimidine (CID 155186218) is 4-(3,5-diphenylphenyl)-2-spiro[fluorene-9,20'-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene]-4-yl-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 4-(3,5-diphenylphenyl)-2-spiro[fluorene-9,20'-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene]-4-yl-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 4-(3,5-diphenylphenyl)-2-spiro[fluorene-9,20'-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene]-4-yl-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4cccc5c4-c4ccccc4C54c5cc6c7ccccc7c7ccccc7c6cc5-c5cc6c7ccccc7c7ccccc7c6cc54)nc4c3oc3ccccc34)c2)cc1.

What is the InChIKey of 4-(3,5-diphenylphenyl)-2-spiro[fluorene-9,20'-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene]-4-yl-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is HPISHCLFVDIIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H44N2O/c1-3-20-45(21-4-1)47-38-48(46-22-5-2-6-23-46)40-49(39-47)73-75-74(59-33-16-18-37-71(59)80-75)79-76(78-73)60-34-19-36-68-72(60)58-32-15-17-35-67(58)77(68)69-43-63-56-30-13-9-26-52(56)50-24-7-11-28-54(50)61(63)41-65(69)66-42-62-55-29-12-8-25-51(55)53-27-10-14-31-57(53)64(62)44-70(66)77/h1-44H.

What are the key properties of 4-(3,5-diphenylphenyl)-2-spiro[fluorene-9,20'-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene]-4-yl-[1]benzofuro[3,2-d]pyrimidine?

4-(3,5-diphenylphenyl)-2-spiro[fluorene-9,20'-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene]-4-yl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 1013.21 g/mol, XLogP of 20.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-diphenylphenyl)-2-spiro[fluorene-9,20'-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene]-4-yl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 155186218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).