3,6-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,6-bis(3-phenylcarbazol-9-yl)pyrimidin-2-yl]carbazole

C75H58N8 — CID 153461388

About 3,6-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,6-bis(3-phenylcarbazol-9-yl)pyrimidin-2-yl]carbazole

3,6-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,6-bis(3-phenylcarbazol-9-yl)pyrimidin-2-yl]carbazole (PubChem CID 153461388) has the molecular formula C75H58N8 and a molecular weight of 1071.35 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,6-bis(3-phenylcarbazol-9-yl)pyrimidin-2-yl]carbazole.

Molecular Properties

• Compound Name: 3,6-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,6-bis(3-phenylcarbazol-9-yl)pyrimidin-2-yl]carbazole
• PubChem CID: 153461388
• Molecular Formula: C75H58N8
• Molecular Weight: 1071.35 g/mol
• Exact Mass: 1070.48
• IUPAC Name: 3,6-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,6-bis(3-phenylcarbazol-9-yl)pyrimidin-2-yl]carbazole
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1nc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)n1
• InChI: InChI=1S/C75H58N8/c1-74(2,3)53-37-41-65-59(45-53)60-46-54(75(4,5)6)38-42-66(60)83(65)73-79-71(81-61-33-21-19-31-55(61)57-43-51(35-39-63(57)81)47-23-11-7-12-24-47)67(70-77-68(49-27-15-9-16-28-49)76-69(78-70)50-29-17-10-18-30-50)72(80-73)82-62-34-22-20-32-56(62)58-44-52(36-40-64(58)82)48-25-13-8-14-26-48/h7-46H,1-6H3
• InChIKey: RMTQOLQPKSIIJY-UHFFFAOYSA-N
• XLogP: 18.88
• TPSA: 79.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1071.35
LogP ≤ 5	18.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,6-bis(3-phenylcarbazol-9-yl)pyrimidin-2-yl]carbazole?

The IUPAC name of 3,6-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,6-bis(3-phenylcarbazol-9-yl)pyrimidin-2-yl]carbazole (CID 153461388) is 3,6-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,6-bis(3-phenylcarbazol-9-yl)pyrimidin-2-yl]carbazole.

What is the SMILES notation for 3,6-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,6-bis(3-phenylcarbazol-9-yl)pyrimidin-2-yl]carbazole?

The canonical SMILES for 3,6-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,6-bis(3-phenylcarbazol-9-yl)pyrimidin-2-yl]carbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1nc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)n1.

What is the InChIKey of 3,6-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,6-bis(3-phenylcarbazol-9-yl)pyrimidin-2-yl]carbazole?

The InChIKey is RMTQOLQPKSIIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H58N8/c1-74(2,3)53-37-41-65-59(45-53)60-46-54(75(4,5)6)38-42-66(60)83(65)73-79-71(81-61-33-21-19-31-55(61)57-43-51(35-39-63(57)81)47-23-11-7-12-24-47)67(70-77-68(49-27-15-9-16-28-49)76-69(78-70)50-29-17-10-18-30-50)72(80-73)82-62-34-22-20-32-56(62)58-44-52(36-40-64(58)82)48-25-13-8-14-26-48/h7-46H,1-6H3.

What are the key properties of 3,6-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,6-bis(3-phenylcarbazol-9-yl)pyrimidin-2-yl]carbazole?

3,6-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,6-bis(3-phenylcarbazol-9-yl)pyrimidin-2-yl]carbazole has a molecular weight of 1071.35 g/mol, XLogP of 18.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,6-bis(3-phenylcarbazol-9-yl)pyrimidin-2-yl]carbazole is sourced from PubChem (CID 153461388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).