4-cyclohexa-1,3-dien-1-yl-2-(1,2-dihydronaphthalen-1-yl)-N-phenyl-N-[3-phenyl-4-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)phenyl]aniline

C57H42N2O — CID 170424885

About 4-cyclohexa-1,3-dien-1-yl-2-(1,2-dihydronaphthalen-1-yl)-N-phenyl-N-[3-phenyl-4-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)phenyl]aniline

4-cyclohexa-1,3-dien-1-yl-2-(1,2-dihydronaphthalen-1-yl)-N-phenyl-N-[3-phenyl-4-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)phenyl]aniline (PubChem CID 170424885) has the molecular formula C57H42N2O and a molecular weight of 770.98 g/mol. Its IUPAC name is 4-cyclohexa-1,3-dien-1-yl-2-(1,2-dihydronaphthalen-1-yl)-N-phenyl-N-[3-phenyl-4-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)phenyl]aniline.

Molecular Properties

• Compound Name: 4-cyclohexa-1,3-dien-1-yl-2-(1,2-dihydronaphthalen-1-yl)-N-phenyl-N-[3-phenyl-4-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)phenyl]aniline
• PubChem CID: 170424885
• Molecular Formula: C57H42N2O
• Molecular Weight: 770.98 g/mol
• Exact Mass: 770.33
• IUPAC Name: 4-cyclohexa-1,3-dien-1-yl-2-(1,2-dihydronaphthalen-1-yl)-N-phenyl-N-[3-phenyl-4-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)phenyl]aniline
• SMILES: C1=CCCC(c2ccc(N(c3ccccc3)c3ccc(-c4cc5oc(-c6ccccc6)nc5c5ccccc45)c(-c4ccccc4)c3)c(C3CC=Cc4ccccc43)c2)=C1
• InChI: InChI=1S/C57H42N2O/c1-5-18-39(19-6-1)43-32-35-54(53(36-43)47-31-17-25-40-22-13-14-28-46(40)47)59(44-26-11-4-12-27-44)45-33-34-49(51(37-45)41-20-7-2-8-21-41)52-38-55-56(50-30-16-15-29-48(50)52)58-57(60-55)42-23-9-3-10-24-42/h1-5,7-18,20-30,32-38,47H,6,19,31H2
• InChIKey: FWZAZJYGYZCCCB-UHFFFAOYSA-N
• XLogP: 15.73
• TPSA: 29.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.98
LogP ≤ 5	15.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,3-dien-1-yl-2-(1,2-dihydronaphthalen-1-yl)-N-phenyl-N-[3-phenyl-4-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)phenyl]aniline?

The IUPAC name of 4-cyclohexa-1,3-dien-1-yl-2-(1,2-dihydronaphthalen-1-yl)-N-phenyl-N-[3-phenyl-4-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)phenyl]aniline (CID 170424885) is 4-cyclohexa-1,3-dien-1-yl-2-(1,2-dihydronaphthalen-1-yl)-N-phenyl-N-[3-phenyl-4-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)phenyl]aniline.

What is the SMILES notation for 4-cyclohexa-1,3-dien-1-yl-2-(1,2-dihydronaphthalen-1-yl)-N-phenyl-N-[3-phenyl-4-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)phenyl]aniline?

The canonical SMILES for 4-cyclohexa-1,3-dien-1-yl-2-(1,2-dihydronaphthalen-1-yl)-N-phenyl-N-[3-phenyl-4-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)phenyl]aniline is C1=CCCC(c2ccc(N(c3ccccc3)c3ccc(-c4cc5oc(-c6ccccc6)nc5c5ccccc45)c(-c4ccccc4)c3)c(C3CC=Cc4ccccc43)c2)=C1.

What is the InChIKey of 4-cyclohexa-1,3-dien-1-yl-2-(1,2-dihydronaphthalen-1-yl)-N-phenyl-N-[3-phenyl-4-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)phenyl]aniline?

The InChIKey is FWZAZJYGYZCCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42N2O/c1-5-18-39(19-6-1)43-32-35-54(53(36-43)47-31-17-25-40-22-13-14-28-46(40)47)59(44-26-11-4-12-27-44)45-33-34-49(51(37-45)41-20-7-2-8-21-41)52-38-55-56(50-30-16-15-29-48(50)52)58-57(60-55)42-23-9-3-10-24-42/h1-5,7-18,20-30,32-38,47H,6,19,31H2.

What are the key properties of 4-cyclohexa-1,3-dien-1-yl-2-(1,2-dihydronaphthalen-1-yl)-N-phenyl-N-[3-phenyl-4-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)phenyl]aniline?

4-cyclohexa-1,3-dien-1-yl-2-(1,2-dihydronaphthalen-1-yl)-N-phenyl-N-[3-phenyl-4-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)phenyl]aniline has a molecular weight of 770.98 g/mol, XLogP of 15.73, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexa-1,3-dien-1-yl-2-(1,2-dihydronaphthalen-1-yl)-N-phenyl-N-[3-phenyl-4-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)phenyl]aniline is sourced from PubChem (CID 170424885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).