2-tert-butyl-8-[4-[4-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-2-methylphenyl]-1,9-dihydropyrene

C67H62 — CID 140586605

IUPAC2-tert-butyl-8-[4-[4-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-2-methylphenyl]-1,9-dihydropyrene
SMILESCCC1(CC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CC)(CC)c3cc(-c5ccc(-c6ccc(-c7ccc8ccc9c%10c8c7CC=C%10CC(C(C)(C)C)=C9)c(C)c6)cc5)ccc3-4)cc21
InChIInChI=1S/C67H62/c1-9-66(10-2)59-16-14-13-15-54(59)55-32-26-47(39-60(55)66)48-27-33-57-56-31-25-46(38-61(56)67(11-3,12-4)62(57)40-48)43-19-17-42(18-20-43)45-24-29-52(41(5)35-45)53-30-23-44-21-22-49-36-51(65(6,7)8)37-50-28-34-58(53)64(44)63(49)50/h13-33,35-36,38-40H,9-12,34,37H2,1-8H3
InChIKeyDUQGPSMCMBJUNT-UHFFFAOYSA-N
MW867.23 g/mol
LogP18.76
Rot. Bonds8

About 2-tert-butyl-8-[4-[4-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-2-methylphenyl]-1,9-dihydropyrene

2-tert-butyl-8-[4-[4-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-2-methylphenyl]-1,9-dihydropyrene (PubChem CID 140586605) has the molecular formula C67H62 and a molecular weight of 867.23 g/mol. Its IUPAC name is 2-tert-butyl-8-[4-[4-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-2-methylphenyl]-1,9-dihydropyrene.

Molecular Properties

Compound Name2-tert-butyl-8-[4-[4-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-2-methylphenyl]-1,9-dihydropyrene
PubChem CID140586605
Molecular FormulaC67H62
Molecular Weight867.23 g/mol
Exact Mass866.49
IUPAC Name2-tert-butyl-8-[4-[4-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-2-methylphenyl]-1,9-dihydropyrene
SMILESCCC1(CC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CC)(CC)c3cc(-c5ccc(-c6ccc(-c7ccc8ccc9c%10c8c7CC=C%10CC(C(C)(C)C)=C9)c(C)c6)cc5)ccc3-4)cc21
InChIInChI=1S/C67H62/c1-9-66(10-2)59-16-14-13-15-54(59)55-32-26-47(39-60(55)66)48-27-33-57-56-31-25-46(38-61(56)67(11-3,12-4)62(57)40-48)43-19-17-42(18-20-43)45-24-29-52(41(5)35-45)53-30-23-44-21-22-49-36-51(65(6,7)8)37-50-28-34-58(53)64(44)63(49)50/h13-33,35-36,38-40H,9-12,34,37H2,1-8H3
InChIKeyDUQGPSMCMBJUNT-UHFFFAOYSA-N
XLogP18.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.23
LogP ≤ 518.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-[4-[7-[7-[4-[4-(7-tert-butyl-8,10-dihydropyren-1-yl)phenyl]phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]fluoranthene
CID 123837986
2-tert-butyl-6-[4-[7-[7-[4-[4-(8,10-dihydropyren-1-yl)phenyl]phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-2-methylphenyl]-1,9-dihydropyrene
CID 123247507
7-tert-butyl-1-[4-[7-[7-[4-[4-(7-tert-butyl-8,10-dihydropyren-1-yl)phenyl]phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]pyrene
CID 123723940
2-tert-butyl-6-[4-[7-[9,9-dimethyl-7-[4-[4-(4-naphthalen-1-ylphenyl)phenyl]phenyl]fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1,9-dihydropyrene
CID 123370452
7-tert-butyl-1-[4-[4-[4-[7-[7-[4-(7-tert-butyl-3-methyl-4,6-dihydropyren-1-yl)phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]phenyl]phenyl]-3-methylpyrene
CID 123711034
2,7-bis(9,9-diethylfluoren-2-yl)-9,9-diethyl-3,6-dimethylfluorene
CID 59782418
7-[4-[4-[4-[7-[7-[4-(7-tert-butyl-4,6-dihydropyren-1-yl)phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]phenyl]phenyl]-12-phenylbenzo[k]fluoranthene;3-[4-[4-[4-[7-[7-[4-(4,6-dihydropyren-1-yl)phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]phenyl]phenyl]fluoranthene;7-[4-[4-[4-[7-[9,9-dimethyl-7-(4-naphthalen-1-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]phenyl]phenyl]-12-phenylbenzo[k]fluoranthene;7-[4-[4-[4-[7-[9,9-dimethyl-7-(4-naphthalen-2-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]phenyl]phenyl]-12-phenylbenzo[k]fluoranthene
CID 161185600
6,15,24-tris(9,9-diethylfluoren-2-yl)-9,9,18,18,21,21-hexaethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene
CID 102150204
2-(9,9-diethylfluoren-2-yl)-7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 58939612
2,7-bis[7-(9,9-diethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene;2-(9,9-diethylfluoren-2-yl)-7-[7-(9,9-dimethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]-9,9-diethylfluorene;2-(9,9-diethylfluoren-2-yl)-7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-diethylfluorene;2-(9,9-diethylfluoren-2-yl)-7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 160707659
1-[7-(7-tert-butyl-9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]pyrene
CID 123355674
8-[7-(8,10-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-1,9-dihydropyrene
CID 123242864

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-8-[4-[4-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-2-methylphenyl]-1,9-dihydropyrene?
The IUPAC name of 2-tert-butyl-8-[4-[4-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-2-methylphenyl]-1,9-dihydropyrene (CID 140586605) is 2-tert-butyl-8-[4-[4-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-2-methylphenyl]-1,9-dihydropyrene.
What is the SMILES notation for 2-tert-butyl-8-[4-[4-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-2-methylphenyl]-1,9-dihydropyrene?
The canonical SMILES for 2-tert-butyl-8-[4-[4-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-2-methylphenyl]-1,9-dihydropyrene is CCC1(CC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CC)(CC)c3cc(-c5ccc(-c6ccc(-c7ccc8ccc9c%10c8c7CC=C%10CC(C(C)(C)C)=C9)c(C)c6)cc5)ccc3-4)cc21.
What is the InChIKey of 2-tert-butyl-8-[4-[4-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-2-methylphenyl]-1,9-dihydropyrene?
The InChIKey is DUQGPSMCMBJUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H62/c1-9-66(10-2)59-16-14-13-15-54(59)55-32-26-47(39-60(55)66)48-27-33-57-56-31-25-46(38-61(56)67(11-3,12-4)62(57)40-48)43-19-17-42(18-20-43)45-24-29-52(41(5)35-45)53-30-23-44-21-22-49-36-51(65(6,7)8)37-50-28-34-58(53)64(44)63(49)50/h13-33,35-36,38-40H,9-12,34,37H2,1-8H3.
What are the key properties of 2-tert-butyl-8-[4-[4-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-2-methylphenyl]-1,9-dihydropyrene?
2-tert-butyl-8-[4-[4-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-2-methylphenyl]-1,9-dihydropyrene has a molecular weight of 867.23 g/mol, XLogP of 18.76, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-8-[4-[4-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-2-methylphenyl]-1,9-dihydropyrene is sourced from PubChem (CID 140586605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).