2-[4-[3,5-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)oxy]phenyl]phenyl]phenoxy]-4-butoxy-6-chloro-1,3,5-triazine

C45H42Cl3N9O6 — CID 51355816

About 2-[4-[3,5-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)oxy]phenyl]phenyl]phenoxy]-4-butoxy-6-chloro-1,3,5-triazine

2-[4-[3,5-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)oxy]phenyl]phenyl]phenoxy]-4-butoxy-6-chloro-1,3,5-triazine (PubChem CID 51355816) has the molecular formula C45H42Cl3N9O6 and a molecular weight of 911.25 g/mol. Its IUPAC name is 2-[4-[3,5-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)oxy]phenyl]phenyl]phenoxy]-4-butoxy-6-chloro-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[3,5-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)oxy]phenyl]phenyl]phenoxy]-4-butoxy-6-chloro-1,3,5-triazine
• PubChem CID: 51355816
• Molecular Formula: C45H42Cl3N9O6
• Molecular Weight: 911.25 g/mol
• Exact Mass: 909.23
• IUPAC Name: 2-[4-[3,5-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)oxy]phenyl]phenyl]phenoxy]-4-butoxy-6-chloro-1,3,5-triazine
• SMILES: CCCCOc1nc(Cl)nc(Oc2ccc(-c3cc(-c4ccc(Oc5nc(Cl)nc(OCCCC)n5)cc4)cc(-c4ccc(Oc5nc(Cl)nc(OCCCC)n5)cc4)c3)cc2)n1
• InChI: InChI=1S/C45H42Cl3N9O6/c1-4-7-22-58-40-49-37(46)52-43(55-40)61-34-16-10-28(11-17-34)31-25-32(29-12-18-35(19-13-29)62-44-53-38(47)50-41(56-44)59-23-8-5-2)27-33(26-31)30-14-20-36(21-15-30)63-45-54-39(48)51-42(57-45)60-24-9-6-3/h10-21,25-27H,4-9,22-24H2,1-3H3
• InChIKey: HZNUTVPBSCNASV-UHFFFAOYSA-N
• XLogP: 12.12
• TPSA: 171.39 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.25
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)oxy]phenyl]phenyl]phenoxy]-4-butoxy-6-chloro-1,3,5-triazine?

The IUPAC name of 2-[4-[3,5-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)oxy]phenyl]phenyl]phenoxy]-4-butoxy-6-chloro-1,3,5-triazine (CID 51355816) is 2-[4-[3,5-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)oxy]phenyl]phenyl]phenoxy]-4-butoxy-6-chloro-1,3,5-triazine.

What is the SMILES notation for 2-[4-[3,5-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)oxy]phenyl]phenyl]phenoxy]-4-butoxy-6-chloro-1,3,5-triazine?

The canonical SMILES for 2-[4-[3,5-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)oxy]phenyl]phenyl]phenoxy]-4-butoxy-6-chloro-1,3,5-triazine is CCCCOc1nc(Cl)nc(Oc2ccc(-c3cc(-c4ccc(Oc5nc(Cl)nc(OCCCC)n5)cc4)cc(-c4ccc(Oc5nc(Cl)nc(OCCCC)n5)cc4)c3)cc2)n1.

What is the InChIKey of 2-[4-[3,5-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)oxy]phenyl]phenyl]phenoxy]-4-butoxy-6-chloro-1,3,5-triazine?

The InChIKey is HZNUTVPBSCNASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42Cl3N9O6/c1-4-7-22-58-40-49-37(46)52-43(55-40)61-34-16-10-28(11-17-34)31-25-32(29-12-18-35(19-13-29)62-44-53-38(47)50-41(56-44)59-23-8-5-2)27-33(26-31)30-14-20-36(21-15-30)63-45-54-39(48)51-42(57-45)60-24-9-6-3/h10-21,25-27H,4-9,22-24H2,1-3H3.

What are the key properties of 2-[4-[3,5-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)oxy]phenyl]phenyl]phenoxy]-4-butoxy-6-chloro-1,3,5-triazine?

2-[4-[3,5-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)oxy]phenyl]phenyl]phenoxy]-4-butoxy-6-chloro-1,3,5-triazine has a molecular weight of 911.25 g/mol, XLogP of 12.12, 21 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3,5-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)oxy]phenyl]phenyl]phenoxy]-4-butoxy-6-chloro-1,3,5-triazine is sourced from PubChem (CID 51355816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).