2-[9,9-bis(2-ethylhexyl)-7-methyl-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-methylacridine

C54H77N — CID 59431151

IUPAC2-[9,9-bis(2-ethylhexyl)-7-methyl-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-methylacridine
SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2cc(C)ccc2C2C=CC(c3ccc4c(c3)C(CCCC)(CCCC)c3cc(C)ccc3N4CC)=CC21
InChIInChI=1S/C54H77N/c1-10-17-21-41(14-5)37-54(38-42(15-6)22-18-11-2)47-33-39(8)23-27-45(47)46-28-25-43(35-48(46)54)44-26-30-52-50(36-44)53(31-19-12-3,32-20-13-4)49-34-40(9)24-29-51(49)55(52)16-7/h23-30,33-36,41-42,46,48H,10-22,31-32,37-38H2,1-9H3
InChIKeyZSRFVEJSTRFOHC-UHFFFAOYSA-N
MW740.22 g/mol
LogP16.26
Rot. Bonds20

About 2-[9,9-bis(2-ethylhexyl)-7-methyl-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-methylacridine

2-[9,9-bis(2-ethylhexyl)-7-methyl-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-methylacridine (PubChem CID 59431151) has the molecular formula C54H77N and a molecular weight of 740.22 g/mol. Its IUPAC name is 2-[9,9-bis(2-ethylhexyl)-7-methyl-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-methylacridine.

Molecular Properties

Compound Name2-[9,9-bis(2-ethylhexyl)-7-methyl-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-methylacridine
PubChem CID59431151
Molecular FormulaC54H77N
Molecular Weight740.22 g/mol
Exact Mass739.61
IUPAC Name2-[9,9-bis(2-ethylhexyl)-7-methyl-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-methylacridine
SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2cc(C)ccc2C2C=CC(c3ccc4c(c3)C(CCCC)(CCCC)c3cc(C)ccc3N4CC)=CC21
InChIInChI=1S/C54H77N/c1-10-17-21-41(14-5)37-54(38-42(15-6)22-18-11-2)47-33-39(8)23-27-45(47)46-28-25-43(35-48(46)54)44-26-30-52-50(36-44)53(31-19-12-3,32-20-13-4)49-34-40(9)24-29-51(49)55(52)16-7/h23-30,33-36,41-42,46,48H,10-22,31-32,37-38H2,1-9H3
InChIKeyZSRFVEJSTRFOHC-UHFFFAOYSA-N
XLogP16.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.22
LogP ≤ 516.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-[9,9-bis(2-ethylhexyl)-7-methyl-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-methylacridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[9,9-bis(2-ethylhexyl)-7-methyl-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-methylacridine?
The IUPAC name of 2-[9,9-bis(2-ethylhexyl)-7-methyl-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-methylacridine (CID 59431151) is 2-[9,9-bis(2-ethylhexyl)-7-methyl-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-methylacridine.
What is the SMILES notation for 2-[9,9-bis(2-ethylhexyl)-7-methyl-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-methylacridine?
The canonical SMILES for 2-[9,9-bis(2-ethylhexyl)-7-methyl-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-methylacridine is CCCCC(CC)CC1(CC(CC)CCCC)c2cc(C)ccc2C2C=CC(c3ccc4c(c3)C(CCCC)(CCCC)c3cc(C)ccc3N4CC)=CC21.
What is the InChIKey of 2-[9,9-bis(2-ethylhexyl)-7-methyl-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-methylacridine?
The InChIKey is ZSRFVEJSTRFOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H77N/c1-10-17-21-41(14-5)37-54(38-42(15-6)22-18-11-2)47-33-39(8)23-27-45(47)46-28-25-43(35-48(46)54)44-26-30-52-50(36-44)53(31-19-12-3,32-20-13-4)49-34-40(9)24-29-51(49)55(52)16-7/h23-30,33-36,41-42,46,48H,10-22,31-32,37-38H2,1-9H3.
What are the key properties of 2-[9,9-bis(2-ethylhexyl)-7-methyl-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-methylacridine?
2-[9,9-bis(2-ethylhexyl)-7-methyl-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-methylacridine has a molecular weight of 740.22 g/mol, XLogP of 16.26, 20 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-methyl-4a,9a-dihydrofluoren-2-yl]-9,9-dibutyl-10-ethyl-7-methylacridine is sourced from PubChem (CID 59431151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).