2-[6-[4-[2-[3-chloro-5-[2-[4-[5-[4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-3-pyridinyl]-4-(3-phenylcyclohexa-1,3,4,5-tetraen-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine

C94H61ClN8 — CID 138652241

About 2-[6-[4-[2-[3-chloro-5-[2-[4-[5-[4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-3-pyridinyl]-4-(3-phenylcyclohexa-1,3,4,5-tetraen-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine

2-[6-[4-[2-[3-chloro-5-[2-[4-[5-[4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-3-pyridinyl]-4-(3-phenylcyclohexa-1,3,4,5-tetraen-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 138652241) has the molecular formula C94H61ClN8 and a molecular weight of 1338.03 g/mol. Its IUPAC name is 2-[6-[4-[2-[3-chloro-5-[2-[4-[5-[4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-3-pyridinyl]-4-(3-phenylcyclohexa-1,3,4,5-tetraen-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[6-[4-[2-[3-chloro-5-[2-[4-[5-[4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-3-pyridinyl]-4-(3-phenylcyclohexa-1,3,4,5-tetraen-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine
• PubChem CID: 138652241
• Molecular Formula: C94H61ClN8
• Molecular Weight: 1338.03 g/mol
• Exact Mass: 1336.47
• IUPAC Name: 2-[6-[4-[2-[3-chloro-5-[2-[4-[5-[4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-3-pyridinyl]-4-(3-phenylcyclohexa-1,3,4,5-tetraen-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine
• SMILES: Clc1cc(-c2ccccc2-c2ccc(-c3ccc(-c4nc(C5=CCCC(c6ccccc6)=C5)nc(-c5cccc(-c6ccccc6)c5)n4)cn3)cc2)cc(-c2ccccc2-c2ccc(-c3ccc(-c4nc(C5=CC(c6ccccc6)=C=C=C5)nc(-c5cccc(-c6ccccc6)c5)n4)cn3)cc2)c1
• InChI: InChI=1S/C94H61ClN8/c95-82-58-80(85-39-15-13-37-83(85)66-41-45-68(46-42-66)87-51-49-78(60-96-87)93-100-89(74-33-17-29-70(53-74)62-21-5-1-6-22-62)98-90(101-93)75-34-18-30-71(54-75)63-23-7-2-8-24-63)57-81(59-82)86-40-16-14-38-84(86)67-43-47-69(48-44-67)88-52-50-79(61-97-88)94-102-91(76-35-19-31-72(55-76)64-25-9-3-10-26-64)99-92(103-94)77-36-20-32-73(56-77)65-27-11-4-12-28-65/h1-17,19,21-29,31,33-61H,18,30H2
• InChIKey: FJNJOXGEOFMTRK-UHFFFAOYSA-N
• XLogP: 23.56
• TPSA: 103.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1338.03
LogP ≤ 5	23.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-[3-chloro-5-[2-[4-[5-[4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-3-pyridinyl]-4-(3-phenylcyclohexa-1,3,4,5-tetraen-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[6-[4-[2-[3-chloro-5-[2-[4-[5-[4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-3-pyridinyl]-4-(3-phenylcyclohexa-1,3,4,5-tetraen-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine (CID 138652241) is 2-[6-[4-[2-[3-chloro-5-[2-[4-[5-[4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-3-pyridinyl]-4-(3-phenylcyclohexa-1,3,4,5-tetraen-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-[6-[4-[2-[3-chloro-5-[2-[4-[5-[4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-3-pyridinyl]-4-(3-phenylcyclohexa-1,3,4,5-tetraen-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-[6-[4-[2-[3-chloro-5-[2-[4-[5-[4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-3-pyridinyl]-4-(3-phenylcyclohexa-1,3,4,5-tetraen-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine is Clc1cc(-c2ccccc2-c2ccc(-c3ccc(-c4nc(C5=CCCC(c6ccccc6)=C5)nc(-c5cccc(-c6ccccc6)c5)n4)cn3)cc2)cc(-c2ccccc2-c2ccc(-c3ccc(-c4nc(C5=CC(c6ccccc6)=C=C=C5)nc(-c5cccc(-c6ccccc6)c5)n4)cn3)cc2)c1.

What is the InChIKey of 2-[6-[4-[2-[3-chloro-5-[2-[4-[5-[4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-3-pyridinyl]-4-(3-phenylcyclohexa-1,3,4,5-tetraen-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine?

The InChIKey is FJNJOXGEOFMTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H61ClN8/c95-82-58-80(85-39-15-13-37-83(85)66-41-45-68(46-42-66)87-51-49-78(60-96-87)93-100-89(74-33-17-29-70(53-74)62-21-5-1-6-22-62)98-90(101-93)75-34-18-30-71(54-75)63-23-7-2-8-24-63)57-81(59-82)86-40-16-14-38-84(86)67-43-47-69(48-44-67)88-52-50-79(61-97-88)94-102-91(76-35-19-31-72(55-76)64-25-9-3-10-26-64)99-92(103-94)77-36-20-32-73(56-77)65-27-11-4-12-28-65/h1-17,19,21-29,31,33-61H,18,30H2.

What are the key properties of 2-[6-[4-[2-[3-chloro-5-[2-[4-[5-[4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-3-pyridinyl]-4-(3-phenylcyclohexa-1,3,4,5-tetraen-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine?

2-[6-[4-[2-[3-chloro-5-[2-[4-[5-[4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-3-pyridinyl]-4-(3-phenylcyclohexa-1,3,4,5-tetraen-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 1338.03 g/mol, XLogP of 23.56, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[2-[3-chloro-5-[2-[4-[5-[4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-3-pyridinyl]-4-(3-phenylcyclohexa-1,3,4,5-tetraen-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 138652241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).