3-(9,9-dimethyl-4,4a-dihydrofluoren-3-yl)-12-naphthalen-2-yl-6-(1,2,5,6-tetrahydronaphthalen-2-yl)-4b,10b-dihydrochrysene

C53H44 — CID 91310501

About 3-(9,9-dimethyl-4,4a-dihydrofluoren-3-yl)-12-naphthalen-2-yl-6-(1,2,5,6-tetrahydronaphthalen-2-yl)-4b,10b-dihydrochrysene

3-(9,9-dimethyl-4,4a-dihydrofluoren-3-yl)-12-naphthalen-2-yl-6-(1,2,5,6-tetrahydronaphthalen-2-yl)-4b,10b-dihydrochrysene (PubChem CID 91310501) has the molecular formula C53H44 and a molecular weight of 680.94 g/mol. Its IUPAC name is 3-(9,9-dimethyl-4,4a-dihydrofluoren-3-yl)-12-naphthalen-2-yl-6-(1,2,5,6-tetrahydronaphthalen-2-yl)-4b,10b-dihydrochrysene.

Molecular Properties

• Compound Name: 3-(9,9-dimethyl-4,4a-dihydrofluoren-3-yl)-12-naphthalen-2-yl-6-(1,2,5,6-tetrahydronaphthalen-2-yl)-4b,10b-dihydrochrysene
• PubChem CID: 91310501
• Molecular Formula: C53H44
• Molecular Weight: 680.94 g/mol
• Exact Mass: 680.34
• IUPAC Name: 3-(9,9-dimethyl-4,4a-dihydrofluoren-3-yl)-12-naphthalen-2-yl-6-(1,2,5,6-tetrahydronaphthalen-2-yl)-4b,10b-dihydrochrysene
• SMILES: CC1(C)C2=CC=C(c3ccc4c(c3)C3C=C(C5C=CC6=C(C=CCC6)C5)c5ccccc5C3C=C4c3ccc4ccccc4c3)CC2c2ccccc21
• InChI: InChI=1S/C53H44/c1-53(2)51-18-10-9-17-44(51)50-30-38(24-26-52(50)53)37-23-25-43-46(40-22-20-34-12-4-6-14-36(34)28-40)31-48-42-16-8-7-15-41(42)45(32-49(48)47(43)29-37)39-21-19-33-11-3-5-13-35(33)27-39/h4-10,12-26,28-29,31-32,39,48-50H,3,11,27,30H2,1-2H3
• InChIKey: ZUHAOAUOXDKBRV-UHFFFAOYSA-N
• XLogP: 13.56
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.94
LogP ≤ 5	13.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 3-(9,9-dimethyl-4,4a-dihydrofluoren-3-yl)-12-naphthalen-2-yl-6-(1,2,5,6-tetrahydronaphthalen-2-yl)-4b,10b-dihydrochrysene?

The IUPAC name of 3-(9,9-dimethyl-4,4a-dihydrofluoren-3-yl)-12-naphthalen-2-yl-6-(1,2,5,6-tetrahydronaphthalen-2-yl)-4b,10b-dihydrochrysene (CID 91310501) is 3-(9,9-dimethyl-4,4a-dihydrofluoren-3-yl)-12-naphthalen-2-yl-6-(1,2,5,6-tetrahydronaphthalen-2-yl)-4b,10b-dihydrochrysene.

What is the SMILES notation for 3-(9,9-dimethyl-4,4a-dihydrofluoren-3-yl)-12-naphthalen-2-yl-6-(1,2,5,6-tetrahydronaphthalen-2-yl)-4b,10b-dihydrochrysene?

The canonical SMILES for 3-(9,9-dimethyl-4,4a-dihydrofluoren-3-yl)-12-naphthalen-2-yl-6-(1,2,5,6-tetrahydronaphthalen-2-yl)-4b,10b-dihydrochrysene is CC1(C)C2=CC=C(c3ccc4c(c3)C3C=C(C5C=CC6=C(C=CCC6)C5)c5ccccc5C3C=C4c3ccc4ccccc4c3)CC2c2ccccc21.

What is the InChIKey of 3-(9,9-dimethyl-4,4a-dihydrofluoren-3-yl)-12-naphthalen-2-yl-6-(1,2,5,6-tetrahydronaphthalen-2-yl)-4b,10b-dihydrochrysene?

The InChIKey is ZUHAOAUOXDKBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H44/c1-53(2)51-18-10-9-17-44(51)50-30-38(24-26-52(50)53)37-23-25-43-46(40-22-20-34-12-4-6-14-36(34)28-40)31-48-42-16-8-7-15-41(42)45(32-49(48)47(43)29-37)39-21-19-33-11-3-5-13-35(33)27-39/h4-10,12-26,28-29,31-32,39,48-50H,3,11,27,30H2,1-2H3.

What are the key properties of 3-(9,9-dimethyl-4,4a-dihydrofluoren-3-yl)-12-naphthalen-2-yl-6-(1,2,5,6-tetrahydronaphthalen-2-yl)-4b,10b-dihydrochrysene?

3-(9,9-dimethyl-4,4a-dihydrofluoren-3-yl)-12-naphthalen-2-yl-6-(1,2,5,6-tetrahydronaphthalen-2-yl)-4b,10b-dihydrochrysene has a molecular weight of 680.94 g/mol, XLogP of 13.56, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(9,9-dimethyl-4,4a-dihydrofluoren-3-yl)-12-naphthalen-2-yl-6-(1,2,5,6-tetrahydronaphthalen-2-yl)-4b,10b-dihydrochrysene is sourced from PubChem (CID 91310501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).