21-[4-(6-dibenzofuran-1-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-dibenzothiophen-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]

C120H70N6O3S — CID 165027797

About 21-[4-(6-dibenzofuran-1-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-dibenzothiophen-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-1-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-dibenzothiophen-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 165027797) has the molecular formula C120H70N6O3S and a molecular weight of 1675.99 g/mol. Its IUPAC name is 21-[4-(6-dibenzofuran-1-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-dibenzothiophen-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-1-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-dibenzothiophen-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: 165027797
• Molecular Formula: C120H70N6O3S
• Molecular Weight: 1675.99 g/mol
• Exact Mass: 1674.52
• IUPAC Name: 21-[4-(6-dibenzofuran-1-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-dibenzothiophen-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(-c3cccc4c3sc3ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccc(-c4nc5ccccc5c5cc6c(cc45)-c4ccccc4C64c5ccccc5Oc5ccccc54)cc3)cc(-c3cccc4oc5ccccc5c34)n2)cc1
• InChI: InChI=1S/C60H35N3O2.C60H35N3OS/c1-2-15-38(16-3-1)59-62-51(35-52(63-59)41-20-14-28-56-57(41)42-19-6-11-25-53(42)64-56)36-29-31-37(32-30-36)58-45-33-44-39-17-4-7-21-46(39)60(49(44)34-43(45)40-18-5-10-24-50(40)61-58)47-22-8-12-26-54(47)65-55-27-13-9-23-48(55)60;1-2-15-38(16-3-1)59-62-52(35-53(63-59)43-21-14-20-42-41-19-6-13-28-56(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)48-23-8-11-26-54(48)64-55-27-12-9-24-49(55)60/h2*1-35H
• InChIKey: MDYMKFRROBKIGP-UHFFFAOYSA-N
• XLogP: 30.90
• TPSA: 108.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1675.99
LogP ≤ 5	30.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-1-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-dibenzothiophen-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-1-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-dibenzothiophen-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 165027797) is 21-[4-(6-dibenzofuran-1-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-dibenzothiophen-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-1-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-dibenzothiophen-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-1-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-dibenzothiophen-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(-c3cccc4c3sc3ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccc(-c4nc5ccccc5c5cc6c(cc45)-c4ccccc4C64c5ccccc5Oc5ccccc54)cc3)cc(-c3cccc4oc5ccccc5c34)n2)cc1.

What is the InChIKey of 21-[4-(6-dibenzofuran-1-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-dibenzothiophen-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 MDYMKFRROBKIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H35N3O2.C60H35N3OS/c1-2-15-38(16-3-1)59-62-51(35-52(63-59)41-20-14-28-56-57(41)42-19-6-11-25-53(42)64-56)36-29-31-37(32-30-36)58-45-33-44-39-17-4-7-21-46(39)60(49(44)34-43(45)40-18-5-10-24-50(40)61-58)47-22-8-12-26-54(47)65-55-27-13-9-23-48(55)60;1-2-15-38(16-3-1)59-62-52(35-53(63-59)43-21-14-20-42-41-19-6-13-28-56(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)48-23-8-11-26-54(48)64-55-27-12-9-24-49(55)60/h2*1-35H.

What are the key properties of 21-[4-(6-dibenzofuran-1-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-dibenzothiophen-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-1-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-dibenzothiophen-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 1675.99 g/mol, XLogP of 30.90, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[4-(6-dibenzofuran-1-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-dibenzothiophen-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 165027797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).