1-[7-(7-tert-butyl-9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]pyrene

C54H50 — CID 123355674

IUPAC1-[7-(7-tert-butyl-9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]pyrene
SMILESCCC1(CC)c2cc(-c3ccc4c(c3)C(CC)(CC)c3cc(C(C)(C)C)ccc3-4)ccc2-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc21
InChIInChI=1S/C54H50/c1-8-53(9-2)46-29-36(37-20-25-42-44-28-22-39(52(5,6)7)32-49(44)54(10-3,11-4)47(42)30-37)19-24-41(46)43-26-21-38(31-48(43)53)40-23-17-35-16-15-33-13-12-14-34-18-27-45(40)51(35)50(33)34/h12-32H,8-11H2,1-7H3
InChIKeyFHBWFWDFJGHBMD-UHFFFAOYSA-N
MW698.99 g/mol
LogP15.39
Rot. Bonds6

About 1-[7-(7-tert-butyl-9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]pyrene

1-[7-(7-tert-butyl-9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]pyrene (PubChem CID 123355674) has the molecular formula C54H50 and a molecular weight of 698.99 g/mol. Its IUPAC name is 1-[7-(7-tert-butyl-9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]pyrene.

Molecular Properties

Compound Name1-[7-(7-tert-butyl-9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]pyrene
PubChem CID123355674
Molecular FormulaC54H50
Molecular Weight698.99 g/mol
Exact Mass698.39
IUPAC Name1-[7-(7-tert-butyl-9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]pyrene
SMILESCCC1(CC)c2cc(-c3ccc4c(c3)C(CC)(CC)c3cc(C(C)(C)C)ccc3-4)ccc2-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc21
InChIInChI=1S/C54H50/c1-8-53(9-2)46-29-36(37-20-25-42-44-28-22-39(52(5,6)7)32-49(44)54(10-3,11-4)47(42)30-37)19-24-41(46)43-26-21-38(31-48(43)53)40-23-17-35-16-15-33-13-12-14-34-18-27-45(40)51(35)50(33)34/h12-32H,8-11H2,1-7H3
InChIKeyFHBWFWDFJGHBMD-UHFFFAOYSA-N
XLogP15.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.99
LogP ≤ 515.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[9-ethyl-7-(9-ethyl-9-methylfluoren-2-yl)-9-methylfluoren-2-yl]pyrene
CID 123656103
1-(7-tert-butyl-9,9-dimethylfluoren-2-yl)pyrene;tris(1-(9,9-dimethylfluoren-2-yl)pyrene);1-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)pyrene;1-(9,9-dimethyl-7-phenylfluoren-2-yl)pyrene;1-(7,9,9-trimethylfluoren-2-yl)pyrene
CID 159148611
1-[6-[9,9-dimethyl-7-(6-pyren-1-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]pyrene
CID 59217018
tris(1-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-7-methylpyrene);tris(1-(9,9-dimethylfluoren-2-yl)-7-methylpyrene)
CID 159712751
1-[4-(9,9-diethyl-7-pyren-1-ylfluoren-2-yl)phenyl]-2-methylbenzimidazole
CID 143828933
7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene
CID 59629654
N-(4-tert-butylphenyl)-N-[4-[7-[4-(4-tert-butyl-N-pyren-1-ylanilino)phenyl]-9,9-dimethylfluoren-2-yl]phenyl]pyren-1-amine
CID 58905963
1-[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 123435588
1-[6-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)naphthalen-2-yl]pyrene
CID 59217278
2-(3,5-dinaphthalen-1-ylphenyl)-7-[7-(3,5-dinaphthalen-1-ylphenyl)-9,9-diethylfluoren-2-yl]-9,9-diethylfluorene
CID 58880878
5-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]benzo[c]phenanthrene
CID 58390243
1-[9,9-dimethyl-7-(4-pyren-1-ylphenyl)fluoren-2-yl]-6-phenylpyrene
CID 156656858

Frequently Asked Questions

What is the IUPAC name of 1-[7-(7-tert-butyl-9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]pyrene?
The IUPAC name of 1-[7-(7-tert-butyl-9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]pyrene (CID 123355674) is 1-[7-(7-tert-butyl-9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]pyrene.
What is the SMILES notation for 1-[7-(7-tert-butyl-9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]pyrene?
The canonical SMILES for 1-[7-(7-tert-butyl-9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]pyrene is CCC1(CC)c2cc(-c3ccc4c(c3)C(CC)(CC)c3cc(C(C)(C)C)ccc3-4)ccc2-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc21.
What is the InChIKey of 1-[7-(7-tert-butyl-9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]pyrene?
The InChIKey is FHBWFWDFJGHBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50/c1-8-53(9-2)46-29-36(37-20-25-42-44-28-22-39(52(5,6)7)32-49(44)54(10-3,11-4)47(42)30-37)19-24-41(46)43-26-21-38(31-48(43)53)40-23-17-35-16-15-33-13-12-14-34-18-27-45(40)51(35)50(33)34/h12-32H,8-11H2,1-7H3.
What are the key properties of 1-[7-(7-tert-butyl-9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]pyrene?
1-[7-(7-tert-butyl-9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]pyrene has a molecular weight of 698.99 g/mol, XLogP of 15.39, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(7-tert-butyl-9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]pyrene is sourced from PubChem (CID 123355674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).