3-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(prop-2-enoyloxymethyl)fluoren-9-yl]propyl prop-2-enoate

C58H52O4 — CID 118652584

IUPAC3-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(prop-2-enoyloxymethyl)fluoren-9-yl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCC1(COC(=O)C=C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(C5=CC=C6C=CC7=CC(C(C)(C)C)=CC8=CC=C5C6C87)ccc3-4)cc21
InChIInChI=1S/C58H52O4/c1-8-52(59)61-28-12-27-58(34-62-53(60)9-2)48-14-11-10-13-43(48)46-24-19-37(32-51(46)58)36-18-23-44-45-25-20-38(33-50(45)57(6,7)49(44)31-36)42-22-17-35-15-16-39-29-41(56(3,4)5)30-40-21-26-47(42)55(35)54(39)40/h8-11,13-26,29-33,54-55H,1-2,12,27-28,34H2,3-7H3
InChIKeyHXWBCJSUOCKVSB-UHFFFAOYSA-N
MW813.05 g/mol
LogP13.07
Rot. Bonds10

About 3-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(prop-2-enoyloxymethyl)fluoren-9-yl]propyl prop-2-enoate

3-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(prop-2-enoyloxymethyl)fluoren-9-yl]propyl prop-2-enoate (PubChem CID 118652584) has the molecular formula C58H52O4 and a molecular weight of 813.05 g/mol. Its IUPAC name is 3-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(prop-2-enoyloxymethyl)fluoren-9-yl]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(prop-2-enoyloxymethyl)fluoren-9-yl]propyl prop-2-enoate
PubChem CID118652584
Molecular FormulaC58H52O4
Molecular Weight813.05 g/mol
Exact Mass812.39
IUPAC Name3-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(prop-2-enoyloxymethyl)fluoren-9-yl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCC1(COC(=O)C=C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(C5=CC=C6C=CC7=CC(C(C)(C)C)=CC8=CC=C5C6C87)ccc3-4)cc21
InChIInChI=1S/C58H52O4/c1-8-52(59)61-28-12-27-58(34-62-53(60)9-2)48-14-11-10-13-43(48)46-24-19-37(32-51(46)58)36-18-23-44-45-25-20-38(33-50(45)57(6,7)49(44)31-36)42-22-17-35-15-16-39-29-41(56(3,4)5)30-40-21-26-47(42)55(35)54(39)40/h8-11,13-26,29-33,54-55H,1-2,12,27-28,34H2,3-7H3
InChIKeyHXWBCJSUOCKVSB-UHFFFAOYSA-N
XLogP13.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.05
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(prop-2-enoyloxymethyl)fluoren-9-yl]propyl prop-2-enoate?
The IUPAC name of 3-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(prop-2-enoyloxymethyl)fluoren-9-yl]propyl prop-2-enoate (CID 118652584) is 3-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(prop-2-enoyloxymethyl)fluoren-9-yl]propyl prop-2-enoate.
What is the SMILES notation for 3-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(prop-2-enoyloxymethyl)fluoren-9-yl]propyl prop-2-enoate?
The canonical SMILES for 3-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(prop-2-enoyloxymethyl)fluoren-9-yl]propyl prop-2-enoate is C=CC(=O)OCCCC1(COC(=O)C=C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(C5=CC=C6C=CC7=CC(C(C)(C)C)=CC8=CC=C5C6C87)ccc3-4)cc21.
What is the InChIKey of 3-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(prop-2-enoyloxymethyl)fluoren-9-yl]propyl prop-2-enoate?
The InChIKey is HXWBCJSUOCKVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H52O4/c1-8-52(59)61-28-12-27-58(34-62-53(60)9-2)48-14-11-10-13-43(48)46-24-19-37(32-51(46)58)36-18-23-44-45-25-20-38(33-50(45)57(6,7)49(44)31-36)42-22-17-35-15-16-39-29-41(56(3,4)5)30-40-21-26-47(42)55(35)54(39)40/h8-11,13-26,29-33,54-55H,1-2,12,27-28,34H2,3-7H3.
What are the key properties of 3-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(prop-2-enoyloxymethyl)fluoren-9-yl]propyl prop-2-enoate?
3-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(prop-2-enoyloxymethyl)fluoren-9-yl]propyl prop-2-enoate has a molecular weight of 813.05 g/mol, XLogP of 13.07, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(prop-2-enoyloxymethyl)fluoren-9-yl]propyl prop-2-enoate is sourced from PubChem (CID 118652584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).