2-[9,9-bis(2-ethylhexyl)-7-(2-methylhexan-2-yl)-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-(3-methylhexan-3-yl)acridine

C66H101N — CID 89044789

About 2-[9,9-bis(2-ethylhexyl)-7-(2-methylhexan-2-yl)-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-(3-methylhexan-3-yl)acridine

2-[9,9-bis(2-ethylhexyl)-7-(2-methylhexan-2-yl)-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-(3-methylhexan-3-yl)acridine (PubChem CID 89044789) has the molecular formula C66H101N and a molecular weight of 908.54 g/mol. Its IUPAC name is 2-[9,9-bis(2-ethylhexyl)-7-(2-methylhexan-2-yl)-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-(3-methylhexan-3-yl)acridine.

Molecular Properties

• Compound Name: 2-[9,9-bis(2-ethylhexyl)-7-(2-methylhexan-2-yl)-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-(3-methylhexan-3-yl)acridine
• PubChem CID: 89044789
• Molecular Formula: C66H101N
• Molecular Weight: 908.54 g/mol
• Exact Mass: 907.79
• IUPAC Name: 2-[9,9-bis(2-ethylhexyl)-7-(2-methylhexan-2-yl)-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-(3-methylhexan-3-yl)acridine
• SMILES: CCCCC(CC)CC1(CC(CC)CCCC)c2cc(C(C)(C)CCCC)ccc2C2C=CC(c3ccc4c(c3)C(CCCC)(CCCC)c3cc(C(C)(CC)CCC)ccc3N4CC)=CC21
• InChI: InChI=1S/C66H101N/c1-14-24-29-49(20-7)47-66(48-50(21-8)30-25-15-2)57-43-51(31-35-55(57)56-36-33-53(45-58(56)66)63(11,12)40-26-16-3)52-32-37-61-59(44-52)65(41-27-17-4,42-28-18-5)60-46-54(64(13,22-9)39-19-6)34-38-62(60)67(61)23-10/h31-38,43-46,49-50,55,57H,14-30,39-42,47-48H2,1-13H3
• InChIKey: GGMZOBQSJXGMIP-UHFFFAOYSA-N
• XLogP: 20.58
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 28
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.54
LogP ≤ 5	20.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 2-[9,9-bis(2-ethylhexyl)-7-(2-methylhexan-2-yl)-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-(3-methylhexan-3-yl)acridine?

The IUPAC name of 2-[9,9-bis(2-ethylhexyl)-7-(2-methylhexan-2-yl)-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-(3-methylhexan-3-yl)acridine (CID 89044789) is 2-[9,9-bis(2-ethylhexyl)-7-(2-methylhexan-2-yl)-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-(3-methylhexan-3-yl)acridine.

What is the SMILES notation for 2-[9,9-bis(2-ethylhexyl)-7-(2-methylhexan-2-yl)-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-(3-methylhexan-3-yl)acridine?

The canonical SMILES for 2-[9,9-bis(2-ethylhexyl)-7-(2-methylhexan-2-yl)-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-(3-methylhexan-3-yl)acridine is CCCCC(CC)CC1(CC(CC)CCCC)c2cc(C(C)(C)CCCC)ccc2C2C=CC(c3ccc4c(c3)C(CCCC)(CCCC)c3cc(C(C)(CC)CCC)ccc3N4CC)=CC21.

What is the InChIKey of 2-[9,9-bis(2-ethylhexyl)-7-(2-methylhexan-2-yl)-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-(3-methylhexan-3-yl)acridine?

The InChIKey is GGMZOBQSJXGMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H101N/c1-14-24-29-49(20-7)47-66(48-50(21-8)30-25-15-2)57-43-51(31-35-55(57)56-36-33-53(45-58(56)66)63(11,12)40-26-16-3)52-32-37-61-59(44-52)65(41-27-17-4,42-28-18-5)60-46-54(64(13,22-9)39-19-6)34-38-62(60)67(61)23-10/h31-38,43-46,49-50,55,57H,14-30,39-42,47-48H2,1-13H3.

What are the key properties of 2-[9,9-bis(2-ethylhexyl)-7-(2-methylhexan-2-yl)-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-(3-methylhexan-3-yl)acridine?

2-[9,9-bis(2-ethylhexyl)-7-(2-methylhexan-2-yl)-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-(3-methylhexan-3-yl)acridine has a molecular weight of 908.54 g/mol, XLogP of 20.58, 28 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9,9-bis(2-ethylhexyl)-7-(2-methylhexan-2-yl)-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-(3-methylhexan-3-yl)acridine is sourced from PubChem (CID 89044789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).