2,4-diphenyl-6-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-8-yl)naphthalen-1-yl]-1,3,5-triazine

C45H27N3S — CID 166848311

About 2,4-diphenyl-6-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-8-yl)naphthalen-1-yl]-1,3,5-triazine

2,4-diphenyl-6-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-8-yl)naphthalen-1-yl]-1,3,5-triazine (PubChem CID 166848311) has the molecular formula C45H27N3S and a molecular weight of 641.80 g/mol. Its IUPAC name is 2,4-diphenyl-6-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-8-yl)naphthalen-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-8-yl)naphthalen-1-yl]-1,3,5-triazine
• PubChem CID: 166848311
• Molecular Formula: C45H27N3S
• Molecular Weight: 641.80 g/mol
• Exact Mass: 641.19
• IUPAC Name: 2,4-diphenyl-6-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-8-yl)naphthalen-1-yl]-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5sc6c(ccc7ccc8ccccc8c76)c45)c4ccccc34)n2)cc1
• InChI: InChI=1S/C45H27N3S/c1-3-13-30(14-4-1)43-46-44(31-15-5-2-6-16-31)48-45(47-43)37-27-26-35(33-18-9-10-19-34(33)37)36-20-11-21-39-41(36)38-25-24-29-23-22-28-12-7-8-17-32(28)40(29)42(38)49-39/h1-27H
• InChIKey: JCGMZGMWFWCIIX-UHFFFAOYSA-N
• XLogP: 12.37
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.80
LogP ≤ 5	12.37
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 2,4-diphenyl-6-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-8-yl)naphthalen-1-yl]-1,3,5-triazine?

The IUPAC name of 2,4-diphenyl-6-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-8-yl)naphthalen-1-yl]-1,3,5-triazine (CID 166848311) is 2,4-diphenyl-6-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-8-yl)naphthalen-1-yl]-1,3,5-triazine.

What is the SMILES notation for 2,4-diphenyl-6-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-8-yl)naphthalen-1-yl]-1,3,5-triazine?

The canonical SMILES for 2,4-diphenyl-6-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-8-yl)naphthalen-1-yl]-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5sc6c(ccc7ccc8ccccc8c76)c45)c4ccccc34)n2)cc1.

What is the InChIKey of 2,4-diphenyl-6-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-8-yl)naphthalen-1-yl]-1,3,5-triazine?

The InChIKey is JCGMZGMWFWCIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3S/c1-3-13-30(14-4-1)43-46-44(31-15-5-2-6-16-31)48-45(47-43)37-27-26-35(33-18-9-10-19-34(33)37)36-20-11-21-39-41(36)38-25-24-29-23-22-28-12-7-8-17-32(28)40(29)42(38)49-39/h1-27H.

What are the key properties of 2,4-diphenyl-6-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-8-yl)naphthalen-1-yl]-1,3,5-triazine?

2,4-diphenyl-6-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-8-yl)naphthalen-1-yl]-1,3,5-triazine has a molecular weight of 641.80 g/mol, XLogP of 12.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-6-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-8-yl)naphthalen-1-yl]-1,3,5-triazine is sourced from PubChem (CID 166848311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).