3-(5,6-dihydronaphthalen-2-yl)-6,12-bis(9,9-dimethyl-4,4a-dihydrofluoren-2-yl)-2-methyl-3,4,5,6,11,12-hexahydrochrysene

C59H56 — CID 91409529

About 3-(5,6-dihydronaphthalen-2-yl)-6,12-bis(9,9-dimethyl-4,4a-dihydrofluoren-2-yl)-2-methyl-3,4,5,6,11,12-hexahydrochrysene

3-(5,6-dihydronaphthalen-2-yl)-6,12-bis(9,9-dimethyl-4,4a-dihydrofluoren-2-yl)-2-methyl-3,4,5,6,11,12-hexahydrochrysene (PubChem CID 91409529) has the molecular formula C59H56 and a molecular weight of 765.10 g/mol. Its IUPAC name is 3-(5,6-dihydronaphthalen-2-yl)-6,12-bis(9,9-dimethyl-4,4a-dihydrofluoren-2-yl)-2-methyl-3,4,5,6,11,12-hexahydrochrysene.

Molecular Properties

• Compound Name: 3-(5,6-dihydronaphthalen-2-yl)-6,12-bis(9,9-dimethyl-4,4a-dihydrofluoren-2-yl)-2-methyl-3,4,5,6,11,12-hexahydrochrysene
• PubChem CID: 91409529
• Molecular Formula: C59H56
• Molecular Weight: 765.10 g/mol
• Exact Mass: 764.44
• IUPAC Name: 3-(5,6-dihydronaphthalen-2-yl)-6,12-bis(9,9-dimethyl-4,4a-dihydrofluoren-2-yl)-2-methyl-3,4,5,6,11,12-hexahydrochrysene
• SMILES: CC1=CC2=C(CC1c1ccc3c(c1)C=CCC3)C1=C(CC2C2=CCC3C(=C2)C(C)(C)c2ccccc23)c2ccccc2C(C2=CCC3C(=C2)C(C)(C)c2ccccc23)C1
• InChI: InChI=1S/C59H56/c1-35-28-50-49(40-25-27-46-44-19-11-13-21-55(44)59(4,5)57(46)31-40)34-51-42-17-9-8-16-41(42)48(39-24-26-45-43-18-10-12-20-54(43)58(2,3)56(45)30-39)33-53(51)52(50)32-47(35)38-23-22-36-14-6-7-15-37(36)29-38/h7-13,15-25,28-31,45-49H,6,14,26-27,32-34H2,1-5H3
• InChIKey: JDIHQKWAZGAOTH-UHFFFAOYSA-N
• XLogP: 15.00
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.10
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dihydronaphthalen-2-yl)-6,12-bis(9,9-dimethyl-4,4a-dihydrofluoren-2-yl)-2-methyl-3,4,5,6,11,12-hexahydrochrysene?

The IUPAC name of 3-(5,6-dihydronaphthalen-2-yl)-6,12-bis(9,9-dimethyl-4,4a-dihydrofluoren-2-yl)-2-methyl-3,4,5,6,11,12-hexahydrochrysene (CID 91409529) is 3-(5,6-dihydronaphthalen-2-yl)-6,12-bis(9,9-dimethyl-4,4a-dihydrofluoren-2-yl)-2-methyl-3,4,5,6,11,12-hexahydrochrysene.

What is the SMILES notation for 3-(5,6-dihydronaphthalen-2-yl)-6,12-bis(9,9-dimethyl-4,4a-dihydrofluoren-2-yl)-2-methyl-3,4,5,6,11,12-hexahydrochrysene?

The canonical SMILES for 3-(5,6-dihydronaphthalen-2-yl)-6,12-bis(9,9-dimethyl-4,4a-dihydrofluoren-2-yl)-2-methyl-3,4,5,6,11,12-hexahydrochrysene is CC1=CC2=C(CC1c1ccc3c(c1)C=CCC3)C1=C(CC2C2=CCC3C(=C2)C(C)(C)c2ccccc23)c2ccccc2C(C2=CCC3C(=C2)C(C)(C)c2ccccc23)C1.

What is the InChIKey of 3-(5,6-dihydronaphthalen-2-yl)-6,12-bis(9,9-dimethyl-4,4a-dihydrofluoren-2-yl)-2-methyl-3,4,5,6,11,12-hexahydrochrysene?

The InChIKey is JDIHQKWAZGAOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H56/c1-35-28-50-49(40-25-27-46-44-19-11-13-21-55(44)59(4,5)57(46)31-40)34-51-42-17-9-8-16-41(42)48(39-24-26-45-43-18-10-12-20-54(43)58(2,3)56(45)30-39)33-53(51)52(50)32-47(35)38-23-22-36-14-6-7-15-37(36)29-38/h7-13,15-25,28-31,45-49H,6,14,26-27,32-34H2,1-5H3.

What are the key properties of 3-(5,6-dihydronaphthalen-2-yl)-6,12-bis(9,9-dimethyl-4,4a-dihydrofluoren-2-yl)-2-methyl-3,4,5,6,11,12-hexahydrochrysene?

3-(5,6-dihydronaphthalen-2-yl)-6,12-bis(9,9-dimethyl-4,4a-dihydrofluoren-2-yl)-2-methyl-3,4,5,6,11,12-hexahydrochrysene has a molecular weight of 765.10 g/mol, XLogP of 15.00, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5,6-dihydronaphthalen-2-yl)-6,12-bis(9,9-dimethyl-4,4a-dihydrofluoren-2-yl)-2-methyl-3,4,5,6,11,12-hexahydrochrysene is sourced from PubChem (CID 91409529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).