21-[4-[2-phenyl-6-(4-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]

C60H37N3S — CID 164737302

About 21-[4-[2-phenyl-6-(4-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-[2-phenyl-6-(4-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 164737302) has the molecular formula C60H37N3S and a molecular weight of 832.04 g/mol. Its IUPAC name is 21-[4-[2-phenyl-6-(4-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-[2-phenyl-6-(4-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: 164737302
• Molecular Formula: C60H37N3S
• Molecular Weight: 832.04 g/mol
• Exact Mass: 831.27
• IUPAC Name: 21-[4-[2-phenyl-6-(4-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(-c2ccc(-c3cc(-c4ccc(-c5nc6ccccc6c6cc7c(cc56)-c5ccccc5C75c6ccccc6Sc6ccccc65)cc4)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C60H37N3S/c1-3-15-38(16-4-1)39-27-29-40(30-28-39)54-37-55(63-59(62-54)43-17-5-2-6-18-43)41-31-33-42(34-32-41)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/h1-37H
• InChIKey: KNNZQAQWGWEATL-UHFFFAOYSA-N
• XLogP: 15.34
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.04
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[2-phenyl-6-(4-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-[2-phenyl-6-(4-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 164737302) is 21-[4-[2-phenyl-6-(4-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-[2-phenyl-6-(4-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-[2-phenyl-6-(4-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(-c2ccc(-c3cc(-c4ccc(-c5nc6ccccc6c6cc7c(cc56)-c5ccccc5C75c6ccccc6Sc6ccccc65)cc4)nc(-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of 21-[4-[2-phenyl-6-(4-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 KNNZQAQWGWEATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37N3S/c1-3-15-38(16-4-1)39-27-29-40(30-28-39)54-37-55(63-59(62-54)43-17-5-2-6-18-43)41-31-33-42(34-32-41)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/h1-37H.

What are the key properties of 21-[4-[2-phenyl-6-(4-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-[2-phenyl-6-(4-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 832.04 g/mol, XLogP of 15.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[4-[2-phenyl-6-(4-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 164737302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).