21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]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'-thioxanthene];21-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-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'-thioxanthene]

C120H74N6S2 — CID 164977924

About 21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]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'-thioxanthene];21-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-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'-thioxanthene]

21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]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'-thioxanthene];21-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-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'-thioxanthene] (PubChem CID 164977924) has the molecular formula C120H74N6S2 and a molecular weight of 1664.09 g/mol. Its IUPAC name is 21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]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'-thioxanthene];21-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-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'-thioxanthene].

Molecular Properties

• Compound Name: 21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]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'-thioxanthene];21-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-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'-thioxanthene]
• PubChem CID: 164977924
• Molecular Formula: C120H74N6S2
• Molecular Weight: 1664.09 g/mol
• Exact Mass: 1662.54
• IUPAC Name: 21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]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'-thioxanthene];21-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-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'-thioxanthene]
• SMILES: c1ccc(-c2cc(-c3ccc(-c4ccc(-c5nc6ccccc6c6cc7c(cc56)-c5ccccc5C75c6ccccc6Sc6ccccc65)cc4)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cccc(-c3cc(-c4ccc(-c5nc6ccccc6c6cc7c(cc56)-c5ccccc5C75c6ccccc6Sc6ccccc65)cc4)nc(-c4ccccc4)n3)c2)cc1
• InChI: InChI=1S/2C60H37N3S/c1-3-16-38(17-4-1)42-20-15-21-43(34-42)55-37-54(62-59(63-55)41-18-5-2-6-19-41)39-30-32-40(33-31-39)58-48-35-47-44-22-7-9-24-49(44)60(52(47)36-46(48)45-23-8-12-27-53(45)61-58)50-25-10-13-28-56(50)64-57-29-14-11-26-51(57)60;1-3-15-40(16-4-1)54-37-55(63-59(62-54)43-17-5-2-6-18-43)41-31-27-38(28-32-41)39-29-33-42(34-30-39)58-48-35-47-44-19-7-9-21-49(44)60(52(47)36-46(48)45-20-8-12-24-53(45)61-58)50-22-10-13-25-56(50)64-57-26-14-11-23-51(57)60/h2*1-37H
• InChIKey: FBCYYLLCXKIVCC-UHFFFAOYSA-N
• XLogP: 30.68
• TPSA: 77.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1664.09
LogP ≤ 5	30.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]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'-thioxanthene];21-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-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'-thioxanthene]?

The IUPAC name of 21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]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'-thioxanthene];21-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-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'-thioxanthene] (CID 164977924) is 21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]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'-thioxanthene];21-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-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'-thioxanthene].

What is the SMILES notation for 21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]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'-thioxanthene];21-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-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'-thioxanthene]?

The canonical SMILES for 21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]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'-thioxanthene];21-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-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'-thioxanthene] is c1ccc(-c2cc(-c3ccc(-c4ccc(-c5nc6ccccc6c6cc7c(cc56)-c5ccccc5C75c6ccccc6Sc6ccccc65)cc4)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cccc(-c3cc(-c4ccc(-c5nc6ccccc6c6cc7c(cc56)-c5ccccc5C75c6ccccc6Sc6ccccc65)cc4)nc(-c4ccccc4)n3)c2)cc1.

What is the InChIKey of 21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]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'-thioxanthene];21-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-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'-thioxanthene]?

The InChIKey is FBCYYLLCXKIVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C60H37N3S/c1-3-16-38(17-4-1)42-20-15-21-43(34-42)55-37-54(62-59(63-55)41-18-5-2-6-19-41)39-30-32-40(33-31-39)58-48-35-47-44-22-7-9-24-49(44)60(52(47)36-46(48)45-23-8-12-27-53(45)61-58)50-25-10-13-28-56(50)64-57-29-14-11-26-51(57)60;1-3-15-40(16-4-1)54-37-55(63-59(62-54)43-17-5-2-6-18-43)41-31-27-38(28-32-41)39-29-33-42(34-30-39)58-48-35-47-44-19-7-9-21-49(44)60(52(47)36-46(48)45-20-8-12-24-53(45)61-58)50-22-10-13-25-56(50)64-57-26-14-11-23-51(57)60/h2*1-37H.

What are the key properties of 21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]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'-thioxanthene];21-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-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'-thioxanthene]?

21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]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'-thioxanthene];21-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-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'-thioxanthene] has a molecular weight of 1664.09 g/mol, XLogP of 30.68, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]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'-thioxanthene];21-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-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'-thioxanthene] is sourced from PubChem (CID 164977924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).