5-[2-[2-[3-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]pyrimidin-4-yl]-3,9-diphenylcarbazole

C61H42N6 — CID 129298376

About 5-[2-[2-[3-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]pyrimidin-4-yl]-3,9-diphenylcarbazole

5-[2-[2-[3-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]pyrimidin-4-yl]-3,9-diphenylcarbazole (PubChem CID 129298376) has the molecular formula C61H42N6 and a molecular weight of 859.05 g/mol. Its IUPAC name is 5-[2-[2-[3-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]pyrimidin-4-yl]-3,9-diphenylcarbazole.

Molecular Properties

• Compound Name: 5-[2-[2-[3-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]pyrimidin-4-yl]-3,9-diphenylcarbazole
• PubChem CID: 129298376
• Molecular Formula: C61H42N6
• Molecular Weight: 859.05 g/mol
• Exact Mass: 858.35
• IUPAC Name: 5-[2-[2-[3-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]pyrimidin-4-yl]-3,9-diphenylcarbazole
• SMILES: c1ccc(C2=NC(c3nccc(-c4cccc5c4c4cc(-c6ccccc6)ccc4n5-c4ccccc4)n3)N=C(c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)N2)cc1
• InChI: InChI=1S/C61H42N6/c1-6-18-41(19-7-1)46-32-33-55-53(40-46)57-52(30-17-31-56(57)67(55)51-28-14-5-15-29-51)54-34-35-62-60(63-54)61-65-58(44-24-12-4-13-25-44)64-59(66-61)47-27-16-26-45(36-47)50-38-48(42-20-8-2-9-21-42)37-49(39-50)43-22-10-3-11-23-43/h1-40,61H,(H,64,65,66)
• InChIKey: WEODWZMTGJHCEV-UHFFFAOYSA-N
• XLogP: 14.40
• TPSA: 67.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.05
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[3-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]pyrimidin-4-yl]-3,9-diphenylcarbazole?

The IUPAC name of 5-[2-[2-[3-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]pyrimidin-4-yl]-3,9-diphenylcarbazole (CID 129298376) is 5-[2-[2-[3-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]pyrimidin-4-yl]-3,9-diphenylcarbazole.

What is the SMILES notation for 5-[2-[2-[3-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]pyrimidin-4-yl]-3,9-diphenylcarbazole?

The canonical SMILES for 5-[2-[2-[3-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]pyrimidin-4-yl]-3,9-diphenylcarbazole is c1ccc(C2=NC(c3nccc(-c4cccc5c4c4cc(-c6ccccc6)ccc4n5-c4ccccc4)n3)N=C(c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)N2)cc1.

What is the InChIKey of 5-[2-[2-[3-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]pyrimidin-4-yl]-3,9-diphenylcarbazole?

The InChIKey is WEODWZMTGJHCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42N6/c1-6-18-41(19-7-1)46-32-33-55-53(40-46)57-52(30-17-31-56(57)67(55)51-28-14-5-15-29-51)54-34-35-62-60(63-54)61-65-58(44-24-12-4-13-25-44)64-59(66-61)47-27-16-26-45(36-47)50-38-48(42-20-8-2-9-21-42)37-49(39-50)43-22-10-3-11-23-43/h1-40,61H,(H,64,65,66).

What are the key properties of 5-[2-[2-[3-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]pyrimidin-4-yl]-3,9-diphenylcarbazole?

5-[2-[2-[3-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]pyrimidin-4-yl]-3,9-diphenylcarbazole has a molecular weight of 859.05 g/mol, XLogP of 14.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[3-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]pyrimidin-4-yl]-3,9-diphenylcarbazole is sourced from PubChem (CID 129298376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).