2-(9,9-dimethylfluoren-1-yl)-4-phenyl-6-(11-pyrimidin-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1,3,5-triazine

C48H33N5 — CID 165150982

About 2-(9,9-dimethylfluoren-1-yl)-4-phenyl-6-(11-pyrimidin-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1,3,5-triazine

2-(9,9-dimethylfluoren-1-yl)-4-phenyl-6-(11-pyrimidin-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1,3,5-triazine (PubChem CID 165150982) has the molecular formula C48H33N5 and a molecular weight of 679.83 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-1-yl)-4-phenyl-6-(11-pyrimidin-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(9,9-dimethylfluoren-1-yl)-4-phenyl-6-(11-pyrimidin-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1,3,5-triazine
• PubChem CID: 165150982
• Molecular Formula: C48H33N5
• Molecular Weight: 679.83 g/mol
• Exact Mass: 679.27
• IUPAC Name: 2-(9,9-dimethylfluoren-1-yl)-4-phenyl-6-(11-pyrimidin-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)C4c6ccccc6C5c5cc(-c6ncccn6)ccc54)n3)c21
• InChI: InChI=1S/C48H33N5/c1-48(2)40-19-9-8-14-31(40)36-17-10-18-37(43(36)48)47-52-45(28-12-4-3-5-13-28)51-46(53-47)30-21-23-35-39(27-30)42-33-16-7-6-15-32(33)41(35)38-26-29(20-22-34(38)42)44-49-24-11-25-50-44/h3-27,41-42H,1-2H3
• InChIKey: RAUYKSRZVAFZTK-UHFFFAOYSA-N
• XLogP: 10.62
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.83
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylfluoren-1-yl)-4-phenyl-6-(11-pyrimidin-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1,3,5-triazine?

The IUPAC name of 2-(9,9-dimethylfluoren-1-yl)-4-phenyl-6-(11-pyrimidin-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1,3,5-triazine (CID 165150982) is 2-(9,9-dimethylfluoren-1-yl)-4-phenyl-6-(11-pyrimidin-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(9,9-dimethylfluoren-1-yl)-4-phenyl-6-(11-pyrimidin-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1,3,5-triazine?

The canonical SMILES for 2-(9,9-dimethylfluoren-1-yl)-4-phenyl-6-(11-pyrimidin-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1,3,5-triazine is CC1(C)c2ccccc2-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)C4c6ccccc6C5c5cc(-c6ncccn6)ccc54)n3)c21.

What is the InChIKey of 2-(9,9-dimethylfluoren-1-yl)-4-phenyl-6-(11-pyrimidin-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1,3,5-triazine?

The InChIKey is RAUYKSRZVAFZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N5/c1-48(2)40-19-9-8-14-31(40)36-17-10-18-37(43(36)48)47-52-45(28-12-4-3-5-13-28)51-46(53-47)30-21-23-35-39(27-30)42-33-16-7-6-15-32(33)41(35)38-26-29(20-22-34(38)42)44-49-24-11-25-50-44/h3-27,41-42H,1-2H3.

What are the key properties of 2-(9,9-dimethylfluoren-1-yl)-4-phenyl-6-(11-pyrimidin-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1,3,5-triazine?

2-(9,9-dimethylfluoren-1-yl)-4-phenyl-6-(11-pyrimidin-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1,3,5-triazine has a molecular weight of 679.83 g/mol, XLogP of 10.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-dimethylfluoren-1-yl)-4-phenyl-6-(11-pyrimidin-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1,3,5-triazine is sourced from PubChem (CID 165150982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).