1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(4-phenylphenyl)phenyl]pyrene

C82H58 — CID 156675142

IUPAC1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(4-phenylphenyl)phenyl]pyrene
SMILESCC1(C)c2ccccc2-c2cc(-c3cc(-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c4ccc5c(-c6ccc7c(c6)-c6ccccc6C7(C)C)cc(-c6ccc(-c7ccc(-c8ccccc8)cc7)cc6)c6ccc3c4c65)ccc21
InChIInChI=1S/C82H58/c1-81(2)75-21-13-11-19-63(75)73-47-61(39-45-77(73)81)71-49-69(59-35-31-57(32-36-59)55-27-23-53(24-28-55)51-15-7-5-8-16-51)65-42-44-68-72(62-40-46-78-74(48-62)64-20-12-14-22-76(64)82(78,3)4)50-70(66-41-43-67(71)79(65)80(66)68)60-37-33-58(34-38-60)56-29-25-54(26-30-56)52-17-9-6-10-18-52/h5-50H,1-4H3
InChIKeyJNECPJMQMAMAIX-UHFFFAOYSA-N
MW1043.37 g/mol
LogP22.53
Rot. Bonds8

About 1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(4-phenylphenyl)phenyl]pyrene

1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(4-phenylphenyl)phenyl]pyrene (PubChem CID 156675142) has the molecular formula C82H58 and a molecular weight of 1043.37 g/mol. Its IUPAC name is 1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(4-phenylphenyl)phenyl]pyrene.

Molecular Properties

Compound Name1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(4-phenylphenyl)phenyl]pyrene
PubChem CID156675142
Molecular FormulaC82H58
Molecular Weight1043.37 g/mol
Exact Mass1042.45
IUPAC Name1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(4-phenylphenyl)phenyl]pyrene
SMILESCC1(C)c2ccccc2-c2cc(-c3cc(-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c4ccc5c(-c6ccc7c(c6)-c6ccccc6C7(C)C)cc(-c6ccc(-c7ccc(-c8ccccc8)cc7)cc6)c6ccc3c4c65)ccc21
InChIInChI=1S/C82H58/c1-81(2)75-21-13-11-19-63(75)73-47-61(39-45-77(73)81)71-49-69(59-35-31-57(32-36-59)55-27-23-53(24-28-55)51-15-7-5-8-16-51)65-42-44-68-72(62-40-46-78-74(48-62)64-20-12-14-22-76(64)82(78,3)4)50-70(66-41-43-67(71)79(65)80(66)68)60-37-33-58(34-38-60)56-29-25-54(26-30-56)52-17-9-6-10-18-52/h5-50H,1-4H3
InChIKeyJNECPJMQMAMAIX-UHFFFAOYSA-N
XLogP22.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.37
LogP ≤ 522.53
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

1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene
CID 156675158
3-(9,9-dimethylfluoren-2-yl)-1,6-diphenylpyrene
CID 123577752
1-bromo-3,8-bis(9,9-dimethylfluoren-2-yl)-6-phenylpyrene
CID 88981001
9-(9,9-dimethylfluoren-3-yl)-2,10-diphenylanthracene
CID 59195155
1-[4-[9,9-dimethyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]phenyl]-6-phenylpyrene
CID 156656915
9,9-dimethyl-N,N-bis(4-phenylphenyl)fluoren-3-amine
CID 121285785
6,6,12,12-tetramethyl-2-(6-naphthalen-2-yl-3,8-diphenylpyren-1-yl)indeno[1,2-b]fluorene;5,5,10,10-tetramethyl-2-[6-(3-naphthalen-2-ylphenyl)pyren-1-yl]indeno[2,1-a]indene;5,5,10,10-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[2,1-a]indene;6,6,12,12-tetramethyl-2-[6-(4-naphthalen-2-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene;5,5,10,10-tetramethyl-2-(6-naphthalen-2-ylpyren-1-yl)indeno[2,1-a]indene
CID 160651467
9-(9,9-dimethylfluoren-3-yl)-10-(2,6-diphenylphenyl)anthracene
CID 171447304
N-phenyl-4-(4-phenylphenyl)-N-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]aniline
CID 138462004
9,9-dimethyl-3-[3-[4-(4-methylphenyl)phenyl]phenyl]fluorene
CID 156827523
N-(9,9-dimethylfluoren-3-yl)-N-(4-phenylphenyl)triphenylen-2-amine
CID 176605475
2-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine
CID 118427313

Frequently Asked Questions

What is the IUPAC name of 1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(4-phenylphenyl)phenyl]pyrene?
The IUPAC name of 1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(4-phenylphenyl)phenyl]pyrene (CID 156675142) is 1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(4-phenylphenyl)phenyl]pyrene.
What is the SMILES notation for 1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(4-phenylphenyl)phenyl]pyrene?
The canonical SMILES for 1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(4-phenylphenyl)phenyl]pyrene is CC1(C)c2ccccc2-c2cc(-c3cc(-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c4ccc5c(-c6ccc7c(c6)-c6ccccc6C7(C)C)cc(-c6ccc(-c7ccc(-c8ccccc8)cc7)cc6)c6ccc3c4c65)ccc21.
What is the InChIKey of 1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(4-phenylphenyl)phenyl]pyrene?
The InChIKey is JNECPJMQMAMAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H58/c1-81(2)75-21-13-11-19-63(75)73-47-61(39-45-77(73)81)71-49-69(59-35-31-57(32-36-59)55-27-23-53(24-28-55)51-15-7-5-8-16-51)65-42-44-68-72(62-40-46-78-74(48-62)64-20-12-14-22-76(64)82(78,3)4)50-70(66-41-43-67(71)79(65)80(66)68)60-37-33-58(34-38-60)56-29-25-54(26-30-56)52-17-9-6-10-18-52/h5-50H,1-4H3.
What are the key properties of 1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(4-phenylphenyl)phenyl]pyrene?
1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(4-phenylphenyl)phenyl]pyrene has a molecular weight of 1043.37 g/mol, XLogP of 22.53, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(4-phenylphenyl)phenyl]pyrene is sourced from PubChem (CID 156675142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).