1-[9-ethyl-7-(9-ethyl-9-methylfluoren-2-yl)-9-methylfluoren-2-yl]pyrene

C48H38 — CID 123656103

IUPAC1-[9-ethyl-7-(9-ethyl-9-methylfluoren-2-yl)-9-methylfluoren-2-yl]pyrene
SMILESCCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(CC)c3cc(-c5ccc6ccc7cccc8ccc5c6c78)ccc3-4)cc21
InChIInChI=1S/C48H38/c1-5-47(3)41-13-8-7-12-36(41)37-22-18-32(26-42(37)47)33-19-23-38-39-24-20-34(28-44(39)48(4,6-2)43(38)27-33)35-21-16-31-15-14-29-10-9-11-30-17-25-40(35)46(31)45(29)30/h7-28H,5-6H2,1-4H3
InChIKeyDJZFRMDJJDMWLW-UHFFFAOYSA-N
MW614.83 g/mol
LogP13.31
Rot. Bonds4

About 1-[9-ethyl-7-(9-ethyl-9-methylfluoren-2-yl)-9-methylfluoren-2-yl]pyrene

1-[9-ethyl-7-(9-ethyl-9-methylfluoren-2-yl)-9-methylfluoren-2-yl]pyrene (PubChem CID 123656103) has the molecular formula C48H38 and a molecular weight of 614.83 g/mol. Its IUPAC name is 1-[9-ethyl-7-(9-ethyl-9-methylfluoren-2-yl)-9-methylfluoren-2-yl]pyrene.

Molecular Properties

Compound Name1-[9-ethyl-7-(9-ethyl-9-methylfluoren-2-yl)-9-methylfluoren-2-yl]pyrene
PubChem CID123656103
Molecular FormulaC48H38
Molecular Weight614.83 g/mol
Exact Mass614.30
IUPAC Name1-[9-ethyl-7-(9-ethyl-9-methylfluoren-2-yl)-9-methylfluoren-2-yl]pyrene
SMILESCCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(CC)c3cc(-c5ccc6ccc7cccc8ccc5c6c78)ccc3-4)cc21
InChIInChI=1S/C48H38/c1-5-47(3)41-13-8-7-12-36(41)37-22-18-32(26-42(37)47)33-19-23-38-39-24-20-34(28-44(39)48(4,6-2)43(38)27-33)35-21-16-31-15-14-29-10-9-11-30-17-25-40(35)46(31)45(29)30/h7-28H,5-6H2,1-4H3
InChIKeyDJZFRMDJJDMWLW-UHFFFAOYSA-N
XLogP13.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.83
LogP ≤ 513.31
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-[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
tris(1-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)pyrene);tris(1-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)pyrene)
CID 159354982
1-[6-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)naphthalen-2-yl]pyrene
CID 59217278
1-[6-[9,9-dimethyl-7-(6-pyren-1-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]pyrene
CID 59217018
6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene
CID 59390161
1-[7-(7-tert-butyl-9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]pyrene
CID 123355674
1-[9,9-dimethyl-7-(4-pyren-1-ylphenyl)fluoren-2-yl]-6-phenylpyrene
CID 156656858
4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 58402146
3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene
CID 123750058
6,6,12,12-tetramethyl-2-(6-naphthalen-2-ylpyren-1-yl)indeno[1,2-b]fluorene
CID 59390153
1-[3-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;1-[4-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-(3-pyren-1-ylphenyl)pyrene
CID 158441814
1-[7-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)-9H-fluoren-2-yl]pyrene
CID 143594233

Frequently Asked Questions

What is the IUPAC name of 1-[9-ethyl-7-(9-ethyl-9-methylfluoren-2-yl)-9-methylfluoren-2-yl]pyrene?
The IUPAC name of 1-[9-ethyl-7-(9-ethyl-9-methylfluoren-2-yl)-9-methylfluoren-2-yl]pyrene (CID 123656103) is 1-[9-ethyl-7-(9-ethyl-9-methylfluoren-2-yl)-9-methylfluoren-2-yl]pyrene.
What is the SMILES notation for 1-[9-ethyl-7-(9-ethyl-9-methylfluoren-2-yl)-9-methylfluoren-2-yl]pyrene?
The canonical SMILES for 1-[9-ethyl-7-(9-ethyl-9-methylfluoren-2-yl)-9-methylfluoren-2-yl]pyrene is CCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(CC)c3cc(-c5ccc6ccc7cccc8ccc5c6c78)ccc3-4)cc21.
What is the InChIKey of 1-[9-ethyl-7-(9-ethyl-9-methylfluoren-2-yl)-9-methylfluoren-2-yl]pyrene?
The InChIKey is DJZFRMDJJDMWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38/c1-5-47(3)41-13-8-7-12-36(41)37-22-18-32(26-42(37)47)33-19-23-38-39-24-20-34(28-44(39)48(4,6-2)43(38)27-33)35-21-16-31-15-14-29-10-9-11-30-17-25-40(35)46(31)45(29)30/h7-28H,5-6H2,1-4H3.
What are the key properties of 1-[9-ethyl-7-(9-ethyl-9-methylfluoren-2-yl)-9-methylfluoren-2-yl]pyrene?
1-[9-ethyl-7-(9-ethyl-9-methylfluoren-2-yl)-9-methylfluoren-2-yl]pyrene has a molecular weight of 614.83 g/mol, XLogP of 13.31, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-ethyl-7-(9-ethyl-9-methylfluoren-2-yl)-9-methylfluoren-2-yl]pyrene is sourced from PubChem (CID 123656103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).