11,11-dioctylbenzo[a]fluorene-3,9-diol

C33H44O2 — CID 86055969

IUPAC11,11-dioctylbenzo[a]fluorene-3,9-diol
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(O)ccc2-c2ccc3cc(O)ccc3c21
InChIInChI=1S/C33H44O2/c1-3-5-7-9-11-13-21-33(22-14-12-10-8-6-4-2)31-24-27(35)17-20-29(31)30-18-15-25-23-26(34)16-19-28(25)32(30)33/h15-20,23-24,34-35H,3-14,21-22H2,1-2H3
InChIKeyDOERCDWQJFMGDC-UHFFFAOYSA-N
MW472.71 g/mol
LogP10.02
Rot. Bonds14

About 11,11-dioctylbenzo[a]fluorene-3,9-diol

11,11-dioctylbenzo[a]fluorene-3,9-diol (PubChem CID 86055969) has the molecular formula C33H44O2 and a molecular weight of 472.71 g/mol. Its IUPAC name is 11,11-dioctylbenzo[a]fluorene-3,9-diol.

Molecular Properties

Compound Name11,11-dioctylbenzo[a]fluorene-3,9-diol
PubChem CID86055969
Molecular FormulaC33H44O2
Molecular Weight472.71 g/mol
Exact Mass472.33
IUPAC Name11,11-dioctylbenzo[a]fluorene-3,9-diol
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(O)ccc2-c2ccc3cc(O)ccc3c21
InChIInChI=1S/C33H44O2/c1-3-5-7-9-11-13-21-33(22-14-12-10-8-6-4-2)31-24-27(35)17-20-29(31)30-18-15-25-23-26(34)16-19-28(25)32(30)33/h15-20,23-24,34-35H,3-14,21-22H2,1-2H3
InChIKeyDOERCDWQJFMGDC-UHFFFAOYSA-N
XLogP10.02
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 510.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7,7-dihexylbenzo[c]fluorene-5,9-diol
CID 20754166
4-(9,9-dihexylfluoren-1-yl)phenol
CID 174851586
4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenol
CID 102433649
4-[4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenyl]phenol
CID 102433647
2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
9-methyl-2-(6-methyl-9,10-dinaphthalen-2-ylanthracen-2-yl)-11,11,12,12-tetraoctylindeno[2,1-a]fluorene
CID 123822547
5,6-dioctylnaphthalen-2-ol
CID 67259001
9,9-dihexylfluorene-2,7-dicarboxylic acid
CID 23089428
5,6-dihexylnaphthalen-2-ol
CID 67259351
5,5,18,18-tetra(heptadecyl)-8-methyl-21-(5-methylthiophen-2-yl)-9,22-dithiaheptacyclo[14.10.0.03,14.04,11.06,10.017,24.019,23]hexacosa-1,3(14),4(11),6(10),7,12,15,17(24),19(23),20,25-undecaene
CID 156682550
1-[2-[7-[2-[7-[2-[9,9-diheptyl-7-(2-pyren-1-ylethynyl)fluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]pyrene
CID 23656651
(9,9-dioctyl-7-trimethylboranuidylfluoren-2-yl)-trimethylboranuide
CID 101466054

Frequently Asked Questions

What is the IUPAC name of 11,11-dioctylbenzo[a]fluorene-3,9-diol?
The IUPAC name of 11,11-dioctylbenzo[a]fluorene-3,9-diol (CID 86055969) is 11,11-dioctylbenzo[a]fluorene-3,9-diol.
What is the SMILES notation for 11,11-dioctylbenzo[a]fluorene-3,9-diol?
The canonical SMILES for 11,11-dioctylbenzo[a]fluorene-3,9-diol is CCCCCCCCC1(CCCCCCCC)c2cc(O)ccc2-c2ccc3cc(O)ccc3c21.
What is the InChIKey of 11,11-dioctylbenzo[a]fluorene-3,9-diol?
The InChIKey is DOERCDWQJFMGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O2/c1-3-5-7-9-11-13-21-33(22-14-12-10-8-6-4-2)31-24-27(35)17-20-29(31)30-18-15-25-23-26(34)16-19-28(25)32(30)33/h15-20,23-24,34-35H,3-14,21-22H2,1-2H3.
What are the key properties of 11,11-dioctylbenzo[a]fluorene-3,9-diol?
11,11-dioctylbenzo[a]fluorene-3,9-diol has a molecular weight of 472.71 g/mol, XLogP of 10.02, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dioctylbenzo[a]fluorene-3,9-diol is sourced from PubChem (CID 86055969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).