10-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-9-(4-naphthalen-2-ylphenyl)-2-phenyl-4a,9a-dihydroanthracene

C52H40 — CID 90728902

About 10-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-9-(4-naphthalen-2-ylphenyl)-2-phenyl-4a,9a-dihydroanthracene

10-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-9-(4-naphthalen-2-ylphenyl)-2-phenyl-4a,9a-dihydroanthracene (PubChem CID 90728902) has the molecular formula C52H40 and a molecular weight of 664.89 g/mol. Its IUPAC name is 10-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-9-(4-naphthalen-2-ylphenyl)-2-phenyl-4a,9a-dihydroanthracene.

Molecular Properties

• Compound Name: 10-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-9-(4-naphthalen-2-ylphenyl)-2-phenyl-4a,9a-dihydroanthracene
• PubChem CID: 90728902
• Molecular Formula: C52H40
• Molecular Weight: 664.89 g/mol
• Exact Mass: 664.31
• IUPAC Name: 10-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-9-(4-naphthalen-2-ylphenyl)-2-phenyl-4a,9a-dihydroanthracene
• SMILES: C1=CC2C=CC=C(C3=CC=C(C4=c5ccccc5=C(c5ccc(-c6ccc7ccccc7c6)cc5)C5C=C(c6ccccc6)C=CC45)CC3)C2C=C1
• InChI: InChI=1S/C52H40/c1-2-11-35(12-3-1)44-31-32-49-50(34-44)52(41-26-21-37(22-27-41)43-30-23-36-13-4-5-15-42(36)33-43)48-19-9-8-18-47(48)51(49)40-28-24-39(25-29-40)46-20-10-16-38-14-6-7-17-45(38)46/h1-24,26-28,30-34,38,45,49-50H,25,29H2
• InChIKey: NQDVFOHSLNDKML-UHFFFAOYSA-N
• XLogP: 11.26
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.89
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 10-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-9-(4-naphthalen-2-ylphenyl)-2-phenyl-4a,9a-dihydroanthracene?

The IUPAC name of 10-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-9-(4-naphthalen-2-ylphenyl)-2-phenyl-4a,9a-dihydroanthracene (CID 90728902) is 10-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-9-(4-naphthalen-2-ylphenyl)-2-phenyl-4a,9a-dihydroanthracene.

What is the SMILES notation for 10-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-9-(4-naphthalen-2-ylphenyl)-2-phenyl-4a,9a-dihydroanthracene?

The canonical SMILES for 10-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-9-(4-naphthalen-2-ylphenyl)-2-phenyl-4a,9a-dihydroanthracene is C1=CC2C=CC=C(C3=CC=C(C4=c5ccccc5=C(c5ccc(-c6ccc7ccccc7c6)cc5)C5C=C(c6ccccc6)C=CC45)CC3)C2C=C1.

What is the InChIKey of 10-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-9-(4-naphthalen-2-ylphenyl)-2-phenyl-4a,9a-dihydroanthracene?

The InChIKey is NQDVFOHSLNDKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40/c1-2-11-35(12-3-1)44-31-32-49-50(34-44)52(41-26-21-37(22-27-41)43-30-23-36-13-4-5-15-42(36)33-43)48-19-9-8-18-47(48)51(49)40-28-24-39(25-29-40)46-20-10-16-38-14-6-7-17-45(38)46/h1-24,26-28,30-34,38,45,49-50H,25,29H2.

What are the key properties of 10-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-9-(4-naphthalen-2-ylphenyl)-2-phenyl-4a,9a-dihydroanthracene?

10-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-9-(4-naphthalen-2-ylphenyl)-2-phenyl-4a,9a-dihydroanthracene has a molecular weight of 664.89 g/mol, XLogP of 11.26, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-9-(4-naphthalen-2-ylphenyl)-2-phenyl-4a,9a-dihydroanthracene is sourced from PubChem (CID 90728902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).