4-[9,9-bis(2-phenylethyl)-7-pyren-4-ylfluoren-2-yl]pyrene

C61H42 — CID 166060127

IUPAC4-[9,9-bis(2-phenylethyl)-7-pyren-4-ylfluoren-2-yl]pyrene
SMILESc1ccc(CCC2(CCc3ccccc3)c3cc(-c4cc5cccc6ccc7cccc4c7c65)ccc3-c3ccc(-c4cc5cccc6ccc7cccc4c7c65)cc32)cc1
InChIInChI=1S/C61H42/c1-3-11-39(12-4-1)31-33-61(34-32-40-13-5-2-6-14-40)55-37-45(53-35-47-19-7-15-41-23-25-43-17-9-21-51(53)59(43)57(41)47)27-29-49(55)50-30-28-46(38-56(50)61)54-36-48-20-8-16-42-24-26-44-18-10-22-52(54)60(44)58(42)48/h1-30,35-38H,31-34H2
InChIKeyULAJQCYCCKCROI-UHFFFAOYSA-N
MW775.01 g/mol
LogP16.35
Rot. Bonds8

About 4-[9,9-bis(2-phenylethyl)-7-pyren-4-ylfluoren-2-yl]pyrene

4-[9,9-bis(2-phenylethyl)-7-pyren-4-ylfluoren-2-yl]pyrene (PubChem CID 166060127) has the molecular formula C61H42 and a molecular weight of 775.01 g/mol. Its IUPAC name is 4-[9,9-bis(2-phenylethyl)-7-pyren-4-ylfluoren-2-yl]pyrene.

Molecular Properties

Compound Name4-[9,9-bis(2-phenylethyl)-7-pyren-4-ylfluoren-2-yl]pyrene
PubChem CID166060127
Molecular FormulaC61H42
Molecular Weight775.01 g/mol
Exact Mass774.33
IUPAC Name4-[9,9-bis(2-phenylethyl)-7-pyren-4-ylfluoren-2-yl]pyrene
SMILESc1ccc(CCC2(CCc3ccccc3)c3cc(-c4cc5cccc6ccc7cccc4c7c65)ccc3-c3ccc(-c4cc5cccc6ccc7cccc4c7c65)cc32)cc1
InChIInChI=1S/C61H42/c1-3-11-39(12-4-1)31-33-61(34-32-40-13-5-2-6-14-40)55-37-45(53-35-47-19-7-15-41-23-25-43-17-9-21-51(53)59(43)57(41)47)27-29-49(55)50-30-28-46(38-56(50)61)54-36-48-20-8-16-42-24-26-44-18-10-22-52(54)60(44)58(42)48/h1-30,35-38H,31-34H2
InChIKeyULAJQCYCCKCROI-UHFFFAOYSA-N
XLogP16.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.01
LogP ≤ 516.35
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

9,9-bis(2-phenylethyl)-2,7-bis[3-(4-phenylphenyl)phenyl]fluorene
CID 166060136
4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 58402146
3-[9-(hydroxymethyl)-2-pyren-1-ylfluoren-9-yl]propan-1-ol
CID 90394313
4,11-di(pyren-4-yl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene
CID 141100835
4-[9,9-bis(4-methylphenyl)-7-pyren-4-ylfluoren-2-yl]pyrene
CID 58795266
4-(7-pyren-4-ylnaphthalen-2-yl)pyrene
CID 59805090
1-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)pyrene;1-naphthalen-1-yl-3,6-dinaphthalen-2-ylpyrene;3-naphthalen-1-yl-1,6-diphenylpyrene;3-naphthalen-2-yl-1,6-diphenylpyrene;5-naphthalen-1-yl-1-naphthalen-2-ylpyrene
CID 161018965
12-(7-fluoranthen-3-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 58569298
19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene
CID 167412019
2,7-bis[4-(3,5-diphenylphenyl)phenyl]-9,9-bis(4-methylphenyl)fluorene;2,7-bis[4-(3,5-diphenylphenyl)phenyl]-9,9-diphenylfluorene;2,7-bis[4-(3,5-diphenylphenyl)phenyl]-9-(4-methylphenyl)-9-(4-phenylphenyl)fluorene;4-[9-(4-methylphenyl)-9-naphthalen-1-yl-7-pyren-4-ylfluoren-2-yl]pyrene
CID 157226056
5-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]benzo[c]phenanthrene
CID 58390243
4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene
CID 140757115

Frequently Asked Questions

What is the IUPAC name of 4-[9,9-bis(2-phenylethyl)-7-pyren-4-ylfluoren-2-yl]pyrene?
The IUPAC name of 4-[9,9-bis(2-phenylethyl)-7-pyren-4-ylfluoren-2-yl]pyrene (CID 166060127) is 4-[9,9-bis(2-phenylethyl)-7-pyren-4-ylfluoren-2-yl]pyrene.
What is the SMILES notation for 4-[9,9-bis(2-phenylethyl)-7-pyren-4-ylfluoren-2-yl]pyrene?
The canonical SMILES for 4-[9,9-bis(2-phenylethyl)-7-pyren-4-ylfluoren-2-yl]pyrene is c1ccc(CCC2(CCc3ccccc3)c3cc(-c4cc5cccc6ccc7cccc4c7c65)ccc3-c3ccc(-c4cc5cccc6ccc7cccc4c7c65)cc32)cc1.
What is the InChIKey of 4-[9,9-bis(2-phenylethyl)-7-pyren-4-ylfluoren-2-yl]pyrene?
The InChIKey is ULAJQCYCCKCROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42/c1-3-11-39(12-4-1)31-33-61(34-32-40-13-5-2-6-14-40)55-37-45(53-35-47-19-7-15-41-23-25-43-17-9-21-51(53)59(43)57(41)47)27-29-49(55)50-30-28-46(38-56(50)61)54-36-48-20-8-16-42-24-26-44-18-10-22-52(54)60(44)58(42)48/h1-30,35-38H,31-34H2.
What are the key properties of 4-[9,9-bis(2-phenylethyl)-7-pyren-4-ylfluoren-2-yl]pyrene?
4-[9,9-bis(2-phenylethyl)-7-pyren-4-ylfluoren-2-yl]pyrene has a molecular weight of 775.01 g/mol, XLogP of 16.35, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9,9-bis(2-phenylethyl)-7-pyren-4-ylfluoren-2-yl]pyrene is sourced from PubChem (CID 166060127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).