21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-naphtho[2,1-b][1]benzothiol-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane

C66H46N4S — CID 142570265

About 21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-naphtho[2,1-b][1]benzothiol-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane

21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-naphtho[2,1-b][1]benzothiol-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane (PubChem CID 142570265) has the molecular formula C66H46N4S and a molecular weight of 927.19 g/mol. Its IUPAC name is 21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-naphtho[2,1-b][1]benzothiol-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane.

Molecular Properties

• Compound Name: 21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-naphtho[2,1-b][1]benzothiol-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane
• PubChem CID: 142570265
• Molecular Formula: C66H46N4S
• Molecular Weight: 927.19 g/mol
• Exact Mass: 926.34
• IUPAC Name: 21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-naphtho[2,1-b][1]benzothiol-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane
• SMILES: CCC.c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-n4c5c(-c6ccc7sc8ccc9ccccc9c8c7c6)cccc5c5c6ccccc6c6ccccc6c54)n3)cc2)cc1
• InChI: InChI=1S/C63H38N4S.C3H8/c1-3-14-39(15-4-1)41-26-30-44(31-27-41)61-64-62(45-32-28-42(29-33-45)40-16-5-2-6-17-40)66-63(65-61)67-59-48(46-35-36-55-54(38-46)57-47-19-8-7-18-43(47)34-37-56(57)68-55)24-13-25-53(59)58-51-22-11-9-20-49(51)50-21-10-12-23-52(50)60(58)67;1-3-2/h1-38H;3H2,1-2H3
• InChIKey: BUJSZSQSVGIGBQ-UHFFFAOYSA-N
• XLogP: 18.55
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.19
LogP ≤ 5	18.55
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-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-naphtho[2,1-b][1]benzothiol-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane?

The IUPAC name of 21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-naphtho[2,1-b][1]benzothiol-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane (CID 142570265) is 21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-naphtho[2,1-b][1]benzothiol-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane.

What is the SMILES notation for 21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-naphtho[2,1-b][1]benzothiol-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane?

The canonical SMILES for 21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-naphtho[2,1-b][1]benzothiol-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane is CCC.c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-n4c5c(-c6ccc7sc8ccc9ccccc9c8c7c6)cccc5c5c6ccccc6c6ccccc6c54)n3)cc2)cc1.

What is the InChIKey of 21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-naphtho[2,1-b][1]benzothiol-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane?

The InChIKey is BUJSZSQSVGIGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H38N4S.C3H8/c1-3-14-39(15-4-1)41-26-30-44(31-27-41)61-64-62(45-32-28-42(29-33-45)40-16-5-2-6-17-40)66-63(65-61)67-59-48(46-35-36-55-54(38-46)57-47-19-8-7-18-43(47)34-37-56(57)68-55)24-13-25-53(59)58-51-22-11-9-20-49(51)50-21-10-12-23-52(50)60(58)67;1-3-2/h1-38H;3H2,1-2H3.

What are the key properties of 21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-naphtho[2,1-b][1]benzothiol-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane?

21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-naphtho[2,1-b][1]benzothiol-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane has a molecular weight of 927.19 g/mol, XLogP of 18.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-naphtho[2,1-b][1]benzothiol-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane is sourced from PubChem (CID 142570265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).