4-[4-[3,5-bis[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-6-quinolin-4-yl-1,3,5-triazin-2-yl]quinoline

C69H49N5 — CID 122427611

About 4-[4-[3,5-bis[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-6-quinolin-4-yl-1,3,5-triazin-2-yl]quinoline

4-[4-[3,5-bis[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-6-quinolin-4-yl-1,3,5-triazin-2-yl]quinoline (PubChem CID 122427611) has the molecular formula C69H49N5 and a molecular weight of 948.19 g/mol. Its IUPAC name is 4-[4-[3,5-bis[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-6-quinolin-4-yl-1,3,5-triazin-2-yl]quinoline.

Molecular Properties

• Compound Name: 4-[4-[3,5-bis[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-6-quinolin-4-yl-1,3,5-triazin-2-yl]quinoline
• PubChem CID: 122427611
• Molecular Formula: C69H49N5
• Molecular Weight: 948.19 g/mol
• Exact Mass: 947.40
• IUPAC Name: 4-[4-[3,5-bis[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-6-quinolin-4-yl-1,3,5-triazin-2-yl]quinoline
• SMILES: CC1(C)c2ccccc2-c2cc(-c3ccc(-c4cc(-c5ccc(-c6ccc7c(c6)-c6ccccc6C7(C)C)cc5)cc(-c5nc(-c6ccnc7ccccc67)nc(-c6ccnc7ccccc67)n5)c4)cc3)ccc21
• InChI: InChI=1S/C69H49N5/c1-68(2)59-17-9-5-13-51(59)57-40-46(29-31-61(57)68)42-21-25-44(26-22-42)48-37-49(45-27-23-43(24-28-45)47-30-32-62-58(41-47)52-14-6-10-18-60(52)69(62,3)4)39-50(38-48)65-72-66(55-33-35-70-63-19-11-7-15-53(55)63)74-67(73-65)56-34-36-71-64-20-12-8-16-54(56)64/h5-41H,1-4H3
• InChIKey: YQCTYHFNIUCLRQ-UHFFFAOYSA-N
• XLogP: 17.25
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.19
LogP ≤ 5	17.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,5-bis[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-6-quinolin-4-yl-1,3,5-triazin-2-yl]quinoline?

The IUPAC name of 4-[4-[3,5-bis[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-6-quinolin-4-yl-1,3,5-triazin-2-yl]quinoline (CID 122427611) is 4-[4-[3,5-bis[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-6-quinolin-4-yl-1,3,5-triazin-2-yl]quinoline.

What is the SMILES notation for 4-[4-[3,5-bis[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-6-quinolin-4-yl-1,3,5-triazin-2-yl]quinoline?

The canonical SMILES for 4-[4-[3,5-bis[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-6-quinolin-4-yl-1,3,5-triazin-2-yl]quinoline is CC1(C)c2ccccc2-c2cc(-c3ccc(-c4cc(-c5ccc(-c6ccc7c(c6)-c6ccccc6C7(C)C)cc5)cc(-c5nc(-c6ccnc7ccccc67)nc(-c6ccnc7ccccc67)n5)c4)cc3)ccc21.

What is the InChIKey of 4-[4-[3,5-bis[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-6-quinolin-4-yl-1,3,5-triazin-2-yl]quinoline?

The InChIKey is YQCTYHFNIUCLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H49N5/c1-68(2)59-17-9-5-13-51(59)57-40-46(29-31-61(57)68)42-21-25-44(26-22-42)48-37-49(45-27-23-43(24-28-45)47-30-32-62-58(41-47)52-14-6-10-18-60(52)69(62,3)4)39-50(38-48)65-72-66(55-33-35-70-63-19-11-7-15-53(55)63)74-67(73-65)56-34-36-71-64-20-12-8-16-54(56)64/h5-41H,1-4H3.

What are the key properties of 4-[4-[3,5-bis[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-6-quinolin-4-yl-1,3,5-triazin-2-yl]quinoline?

4-[4-[3,5-bis[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-6-quinolin-4-yl-1,3,5-triazin-2-yl]quinoline has a molecular weight of 948.19 g/mol, XLogP of 17.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3,5-bis[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-6-quinolin-4-yl-1,3,5-triazin-2-yl]quinoline is sourced from PubChem (CID 122427611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).