[4-[11-(2,2-dimethylpropanoyloxy)-11-ethenylbenzo[a]fluoren-8-yl]-7-ethenylbenzo[c]fluoren-7-yl] 2,2-dimethylpropanoate

C48H42O4 — CID 130411241

IUPAC[4-[11-(2,2-dimethylpropanoyloxy)-11-ethenylbenzo[a]fluoren-8-yl]-7-ethenylbenzo[c]fluoren-7-yl] 2,2-dimethylpropanoate
SMILESC=CC1(OC(=O)C(C)(C)C)c2ccccc2-c2c1ccc1c(-c3ccc4c(c3)-c3ccc5ccccc5c3C4(C=C)OC(=O)C(C)(C)C)cccc21
InChIInChI=1S/C48H42O4/c1-9-47(51-43(49)45(3,4)5)38-21-14-13-18-36(38)41-34-20-15-19-31(33(34)25-27-40(41)47)30-23-26-39-37(28-30)35-24-22-29-16-11-12-17-32(29)42(35)48(39,10-2)52-44(50)46(6,7)8/h9-28H,1-2H2,3-8H3
InChIKeyCWPWRYCCAWEYIH-UHFFFAOYSA-N
MW682.86 g/mol
LogP11.66
Rot. Bonds5

About [4-[11-(2,2-dimethylpropanoyloxy)-11-ethenylbenzo[a]fluoren-8-yl]-7-ethenylbenzo[c]fluoren-7-yl] 2,2-dimethylpropanoate

[4-[11-(2,2-dimethylpropanoyloxy)-11-ethenylbenzo[a]fluoren-8-yl]-7-ethenylbenzo[c]fluoren-7-yl] 2,2-dimethylpropanoate (PubChem CID 130411241) has the molecular formula C48H42O4 and a molecular weight of 682.86 g/mol. Its IUPAC name is [4-[11-(2,2-dimethylpropanoyloxy)-11-ethenylbenzo[a]fluoren-8-yl]-7-ethenylbenzo[c]fluoren-7-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[11-(2,2-dimethylpropanoyloxy)-11-ethenylbenzo[a]fluoren-8-yl]-7-ethenylbenzo[c]fluoren-7-yl] 2,2-dimethylpropanoate
PubChem CID130411241
Molecular FormulaC48H42O4
Molecular Weight682.86 g/mol
Exact Mass682.31
IUPAC Name[4-[11-(2,2-dimethylpropanoyloxy)-11-ethenylbenzo[a]fluoren-8-yl]-7-ethenylbenzo[c]fluoren-7-yl] 2,2-dimethylpropanoate
SMILESC=CC1(OC(=O)C(C)(C)C)c2ccccc2-c2c1ccc1c(-c3ccc4c(c3)-c3ccc5ccccc5c3C4(C=C)OC(=O)C(C)(C)C)cccc21
InChIInChI=1S/C48H42O4/c1-9-47(51-43(49)45(3,4)5)38-21-14-13-18-36(38)41-34-20-15-19-31(33(34)25-27-40(41)47)30-23-26-39-37(28-30)35-24-22-29-16-11-12-17-32(29)42(35)48(39,10-2)52-44(50)46(6,7)8/h9-28H,1-2H2,3-8H3
InChIKeyCWPWRYCCAWEYIH-UHFFFAOYSA-N
XLogP11.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.86
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7-methylbenzo[c]fluoren-7-yl) 2,2-dimethylpropanoate
CID 134170383
(11-ethenylbenzo[a]fluoren-11-yl) 2-methylprop-2-enoate;(11-ethenylbenzo[b]fluoren-11-yl) 2-methylprop-2-enoate;(7-ethenylbenzo[c]fluoren-7-yl) 2-methylprop-2-enoate;(11-ethynylbenzo[a]fluoren-11-yl) 2-methylprop-2-enoate;(11-propan-2-ylbenzo[b]fluoren-11-yl) 2-methylprop-2-enoate;(7-propan-2-ylbenzo[c]fluoren-7-yl) 2-methylprop-2-enoate
CID 158883874
(7-ethylbenzo[c]fluoren-7-yl) 2,2-dimethylpropanoate
CID 134170344
8-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]-11,11-dimethylbenzo[a]fluorene
CID 140724296
11,11-dimethyl-8-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[a]fluorene;11,11-dimethyl-9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[a]fluorene
CID 163751276
9,9,21,21-tetramethyl-6-naphthalen-1-ylhexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaene
CID 171743014
(11-cyclopentylbenzo[a]fluoren-11-yl) 2-methylprop-2-enoate;(11-ethenylbenzo[a]fluoren-11-yl) 2-methylprop-2-enoate;(11-ethenylbenzo[b]fluoren-11-yl) 2-methylprop-2-enoate;(7-ethenylbenzo[c]fluoren-7-yl) 2-methylprop-2-enoate;(11-ethynylbenzo[a]fluoren-11-yl) 2-methylprop-2-enoate;(11-ethynylbenzo[b]fluoren-11-yl) 2-methylprop-2-enoate;(7-ethynylbenzo[c]fluoren-7-yl) 2-methylprop-2-enoate;[11-[(E)-prop-1-enyl]benzo[a]fluoren-11-yl] 2-methylprop-2-enoate;[11-[(E)-prop-1-enyl]benzo[b]fluoren-11-yl] 2-methylprop-2-enoate;[7-[(E)-prop-1-enyl]benzo[c]fluoren-7-yl] 2-methylprop-2-enoate
CID 157491019
4-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]-7,7-dimethylbenzo[c]fluorene
CID 159232925
10-[3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-11,11-dimethylbenzo[a]fluorene
CID 140724174
7'-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene]
CID 140962324
7,7,12,12-tetramethyl-10-[6-(7,7,12,12-tetramethylindeno[1,2-c]fluoren-10-yl)pyren-1-yl]indeno[1,2-c]fluorene
CID 156675148
11,11-dimethyl-9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[a]fluorene
CID 144583230

Frequently Asked Questions

What is the IUPAC name of [4-[11-(2,2-dimethylpropanoyloxy)-11-ethenylbenzo[a]fluoren-8-yl]-7-ethenylbenzo[c]fluoren-7-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[11-(2,2-dimethylpropanoyloxy)-11-ethenylbenzo[a]fluoren-8-yl]-7-ethenylbenzo[c]fluoren-7-yl] 2,2-dimethylpropanoate (CID 130411241) is [4-[11-(2,2-dimethylpropanoyloxy)-11-ethenylbenzo[a]fluoren-8-yl]-7-ethenylbenzo[c]fluoren-7-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[11-(2,2-dimethylpropanoyloxy)-11-ethenylbenzo[a]fluoren-8-yl]-7-ethenylbenzo[c]fluoren-7-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[11-(2,2-dimethylpropanoyloxy)-11-ethenylbenzo[a]fluoren-8-yl]-7-ethenylbenzo[c]fluoren-7-yl] 2,2-dimethylpropanoate is C=CC1(OC(=O)C(C)(C)C)c2ccccc2-c2c1ccc1c(-c3ccc4c(c3)-c3ccc5ccccc5c3C4(C=C)OC(=O)C(C)(C)C)cccc21.
What is the InChIKey of [4-[11-(2,2-dimethylpropanoyloxy)-11-ethenylbenzo[a]fluoren-8-yl]-7-ethenylbenzo[c]fluoren-7-yl] 2,2-dimethylpropanoate?
The InChIKey is CWPWRYCCAWEYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42O4/c1-9-47(51-43(49)45(3,4)5)38-21-14-13-18-36(38)41-34-20-15-19-31(33(34)25-27-40(41)47)30-23-26-39-37(28-30)35-24-22-29-16-11-12-17-32(29)42(35)48(39,10-2)52-44(50)46(6,7)8/h9-28H,1-2H2,3-8H3.
What are the key properties of [4-[11-(2,2-dimethylpropanoyloxy)-11-ethenylbenzo[a]fluoren-8-yl]-7-ethenylbenzo[c]fluoren-7-yl] 2,2-dimethylpropanoate?
[4-[11-(2,2-dimethylpropanoyloxy)-11-ethenylbenzo[a]fluoren-8-yl]-7-ethenylbenzo[c]fluoren-7-yl] 2,2-dimethylpropanoate has a molecular weight of 682.86 g/mol, XLogP of 11.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[11-(2,2-dimethylpropanoyloxy)-11-ethenylbenzo[a]fluoren-8-yl]-7-ethenylbenzo[c]fluoren-7-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 130411241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).