2,4-diphenyl-6-[3-[3-[6-phenyl-2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine

C57H35N5S — CID 154614081

About 2,4-diphenyl-6-[3-[3-[6-phenyl-2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine

2,4-diphenyl-6-[3-[3-[6-phenyl-2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine (PubChem CID 154614081) has the molecular formula C57H35N5S and a molecular weight of 822.01 g/mol. Its IUPAC name is 2,4-diphenyl-6-[3-[3-[6-phenyl-2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-[3-[3-[6-phenyl-2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
• PubChem CID: 154614081
• Molecular Formula: C57H35N5S
• Molecular Weight: 822.01 g/mol
• Exact Mass: 821.26
• IUPAC Name: 2,4-diphenyl-6-[3-[3-[6-phenyl-2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
• SMILES: c1ccc(-c2cc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)nc(-c3cc4sc5ccc6ccccc6c5c4c4ccccc34)n2)cc1
• InChI: InChI=1S/C57H35N5S/c1-4-17-37(18-5-1)48-35-49(59-57(58-48)47-34-51-53(46-29-13-12-28-45(46)47)52-44-27-11-10-16-36(44)30-31-50(52)63-51)42-25-14-23-40(32-42)41-24-15-26-43(33-41)56-61-54(38-19-6-2-7-20-38)60-55(62-56)39-21-8-3-9-22-39/h1-35H
• InChIKey: IFWFPMAXTOPWRM-UHFFFAOYSA-N
• XLogP: 15.00
• TPSA: 64.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.01
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[3-[3-[6-phenyl-2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine?

The IUPAC name of 2,4-diphenyl-6-[3-[3-[6-phenyl-2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine (CID 154614081) is 2,4-diphenyl-6-[3-[3-[6-phenyl-2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine.

What is the SMILES notation for 2,4-diphenyl-6-[3-[3-[6-phenyl-2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine?

The canonical SMILES for 2,4-diphenyl-6-[3-[3-[6-phenyl-2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine is c1ccc(-c2cc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)nc(-c3cc4sc5ccc6ccccc6c5c4c4ccccc34)n2)cc1.

What is the InChIKey of 2,4-diphenyl-6-[3-[3-[6-phenyl-2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine?

The InChIKey is IFWFPMAXTOPWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N5S/c1-4-17-37(18-5-1)48-35-49(59-57(58-48)47-34-51-53(46-29-13-12-28-45(46)47)52-44-27-11-10-16-36(44)30-31-50(52)63-51)42-25-14-23-40(32-42)41-24-15-26-43(33-41)56-61-54(38-19-6-2-7-20-38)60-55(62-56)39-21-8-3-9-22-39/h1-35H.

What are the key properties of 2,4-diphenyl-6-[3-[3-[6-phenyl-2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine?

2,4-diphenyl-6-[3-[3-[6-phenyl-2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine has a molecular weight of 822.01 g/mol, XLogP of 15.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-6-[3-[3-[6-phenyl-2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 154614081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).