21-[4-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]

C60H35N3O2 — CID 146615611

About 21-[4-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]

21-[4-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] (PubChem CID 146615611) has the molecular formula C60H35N3O2 and a molecular weight of 829.96 g/mol. Its IUPAC name is 21-[4-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene].

Molecular Properties

• Compound Name: 21-[4-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]
• PubChem CID: 146615611
• Molecular Formula: C60H35N3O2
• Molecular Weight: 829.96 g/mol
• Exact Mass: 829.27
• IUPAC Name: 21-[4-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]
• SMILES: c1ccc(-c2nc(-c3ccc(-c4nc5ccccc5c5cc6c(cc45)-c4ccccc4C64c5ccccc5Oc5ccccc54)cc3)cc(-c3cccc4c3oc3ccccc34)n2)cc1
• InChI: InChI=1S/C60H35N3O2/c1-2-15-38(16-3-1)59-62-52(35-53(63-59)43-21-14-20-42-41-19-6-11-26-54(41)65-58(42)43)36-29-31-37(32-30-36)57-46-33-45-39-17-4-7-22-47(39)60(50(45)34-44(46)40-18-5-10-25-51(40)61-57)48-23-8-12-27-55(48)64-56-28-13-9-24-49(56)60/h1-35H
• InChIKey: KVAKHYKLAIIBOX-UHFFFAOYSA-N
• XLogP: 15.21
• TPSA: 61.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.96
LogP ≤ 5	15.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-[4-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]?

The IUPAC name of 21-[4-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] (CID 146615611) is 21-[4-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene].

What is the SMILES notation for 21-[4-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]?

The canonical SMILES for 21-[4-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] is c1ccc(-c2nc(-c3ccc(-c4nc5ccccc5c5cc6c(cc45)-c4ccccc4C64c5ccccc5Oc5ccccc54)cc3)cc(-c3cccc4c3oc3ccccc34)n2)cc1.

What is the InChIKey of 21-[4-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]?

The InChIKey is KVAKHYKLAIIBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H35N3O2/c1-2-15-38(16-3-1)59-62-52(35-53(63-59)43-21-14-20-42-41-19-6-11-26-54(41)65-58(42)43)36-29-31-37(32-30-36)57-46-33-45-39-17-4-7-22-47(39)60(50(45)34-44(46)40-18-5-10-25-51(40)61-57)48-23-8-12-27-55(48)64-56-28-13-9-24-49(56)60/h1-35H.

What are the key properties of 21-[4-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]?

21-[4-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] has a molecular weight of 829.96 g/mol, XLogP of 15.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[4-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] is sourced from PubChem (CID 146615611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).