3-[2-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-7-fluoranthen-3-yl-9-prop-1-en-2-ylfluoren-9-yl]propyl prop-2-enoate

C57H50O2 — CID 118654982

IUPAC3-[2-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-7-fluoranthen-3-yl-9-prop-1-en-2-ylfluoren-9-yl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCC1(C(=C)C)c2cc(-c3ccc4c(c3)C(C)(C)c3cc(C(C)(C)C)ccc3-4)ccc2-c2ccc(-c3ccc4c5c(cccc35)-c3ccccc3-4)cc21
InChIInChI=1S/C57H50O2/c1-9-53(58)59-29-13-28-57(34(2)3)51-31-36(35-18-22-42-43-25-21-38(55(4,5)6)33-50(43)56(7,8)49(42)30-35)19-23-44(51)45-24-20-37(32-52(45)57)39-26-27-48-41-15-11-10-14-40(41)47-17-12-16-46(39)54(47)48/h9-12,14-27,30-33H,1-2,13,28-29H2,3-8H3
InChIKeyBNYSFMAJKHHREA-UHFFFAOYSA-N
MW767.02 g/mol
LogP14.78
Rot. Bonds8

About 3-[2-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-7-fluoranthen-3-yl-9-prop-1-en-2-ylfluoren-9-yl]propyl prop-2-enoate

3-[2-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-7-fluoranthen-3-yl-9-prop-1-en-2-ylfluoren-9-yl]propyl prop-2-enoate (PubChem CID 118654982) has the molecular formula C57H50O2 and a molecular weight of 767.02 g/mol. Its IUPAC name is 3-[2-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-7-fluoranthen-3-yl-9-prop-1-en-2-ylfluoren-9-yl]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[2-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-7-fluoranthen-3-yl-9-prop-1-en-2-ylfluoren-9-yl]propyl prop-2-enoate
PubChem CID118654982
Molecular FormulaC57H50O2
Molecular Weight767.02 g/mol
Exact Mass766.38
IUPAC Name3-[2-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-7-fluoranthen-3-yl-9-prop-1-en-2-ylfluoren-9-yl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCC1(C(=C)C)c2cc(-c3ccc4c(c3)C(C)(C)c3cc(C(C)(C)C)ccc3-4)ccc2-c2ccc(-c3ccc4c5c(cccc35)-c3ccccc3-4)cc21
InChIInChI=1S/C57H50O2/c1-9-53(58)59-29-13-28-57(34(2)3)51-31-36(35-18-22-42-43-25-21-38(55(4,5)6)33-50(43)56(7,8)49(42)30-35)19-23-44(51)45-24-20-37(32-52(45)57)39-26-27-48-41-15-11-10-14-40(41)47-17-12-16-46(39)54(47)48/h9-12,14-27,30-33H,1-2,13,28-29H2,3-8H3
InChIKeyBNYSFMAJKHHREA-UHFFFAOYSA-N
XLogP14.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.02
LogP ≤ 514.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-prop-1-en-2-ylfluoren-9-yl]butyl prop-2-enoate
CID 118655175
5-[9-but-1-en-2-yl-2-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate
CID 118655221
5-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-9-but-1-en-2-yl-7-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate
CID 129056178
9-tert-butyl-3-[4-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]fluoranthene
CID 123539490
5-[9-but-1-en-2-yl-2-[7-(7-tert-butylpyren-1-yl)-9,9-bis(trifluoromethyl)fluoren-2-yl]fluoren-9-yl]pentyl prop-2-enoate
CID 129056164
3-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]propyl prop-2-enoate
CID 118652517
4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]butyl prop-2-enoate
CID 118933480
5-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]pentyl prop-2-enoate
CID 118652531
3-[2-(7-chloro-9,9-dimethylfluoren-2-yl)-9-ethenylfluoren-9-yl]propyl prop-2-enoate
CID 129056379
3-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]fluoranthene
CID 58569433
5-[2-(6-bromopyren-1-yl)-9-but-1-en-2-ylfluoren-9-yl]pentyl prop-2-enoate
CID 129056183
3-[4-[7-[9,9-dimethyl-7-[4-(4-naphthalen-1-ylphenyl)phenyl]fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]fluoranthene
CID 123377158

Frequently Asked Questions

What is the IUPAC name of 3-[2-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-7-fluoranthen-3-yl-9-prop-1-en-2-ylfluoren-9-yl]propyl prop-2-enoate?
The IUPAC name of 3-[2-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-7-fluoranthen-3-yl-9-prop-1-en-2-ylfluoren-9-yl]propyl prop-2-enoate (CID 118654982) is 3-[2-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-7-fluoranthen-3-yl-9-prop-1-en-2-ylfluoren-9-yl]propyl prop-2-enoate.
What is the SMILES notation for 3-[2-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-7-fluoranthen-3-yl-9-prop-1-en-2-ylfluoren-9-yl]propyl prop-2-enoate?
The canonical SMILES for 3-[2-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-7-fluoranthen-3-yl-9-prop-1-en-2-ylfluoren-9-yl]propyl prop-2-enoate is C=CC(=O)OCCCC1(C(=C)C)c2cc(-c3ccc4c(c3)C(C)(C)c3cc(C(C)(C)C)ccc3-4)ccc2-c2ccc(-c3ccc4c5c(cccc35)-c3ccccc3-4)cc21.
What is the InChIKey of 3-[2-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-7-fluoranthen-3-yl-9-prop-1-en-2-ylfluoren-9-yl]propyl prop-2-enoate?
The InChIKey is BNYSFMAJKHHREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H50O2/c1-9-53(58)59-29-13-28-57(34(2)3)51-31-36(35-18-22-42-43-25-21-38(55(4,5)6)33-50(43)56(7,8)49(42)30-35)19-23-44(51)45-24-20-37(32-52(45)57)39-26-27-48-41-15-11-10-14-40(41)47-17-12-16-46(39)54(47)48/h9-12,14-27,30-33H,1-2,13,28-29H2,3-8H3.
What are the key properties of 3-[2-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-7-fluoranthen-3-yl-9-prop-1-en-2-ylfluoren-9-yl]propyl prop-2-enoate?
3-[2-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-7-fluoranthen-3-yl-9-prop-1-en-2-ylfluoren-9-yl]propyl prop-2-enoate has a molecular weight of 767.02 g/mol, XLogP of 14.78, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-7-fluoranthen-3-yl-9-prop-1-en-2-ylfluoren-9-yl]propyl prop-2-enoate is sourced from PubChem (CID 118654982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).