2-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]pyrene

C55H38 — CID 123253774

IUPAC2-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]pyrene
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)cc(-c4ccc(-c5cc6ccc7cccc8ccc(c5)c6c78)cc4)c3)cc21
InChIInChI=1S/C55H38/c1-55(2)51-14-7-6-13-49(51)50-28-27-42(34-52(50)55)48-32-46(38-17-15-36(16-18-38)35-9-4-3-5-10-35)31-47(33-48)39-21-19-37(20-22-39)45-29-43-25-23-40-11-8-12-41-24-26-44(30-45)54(43)53(40)41/h3-34H,1-2H3
InChIKeyHPFMDNBPWVVRFD-UHFFFAOYSA-N
MW698.91 g/mol
LogP15.23
Rot. Bonds5

About 2-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]pyrene

2-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]pyrene (PubChem CID 123253774) has the molecular formula C55H38 and a molecular weight of 698.91 g/mol. Its IUPAC name is 2-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]pyrene.

Molecular Properties

Compound Name2-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]pyrene
PubChem CID123253774
Molecular FormulaC55H38
Molecular Weight698.91 g/mol
Exact Mass698.30
IUPAC Name2-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]pyrene
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)cc(-c4ccc(-c5cc6ccc7cccc8ccc(c5)c6c78)cc4)c3)cc21
InChIInChI=1S/C55H38/c1-55(2)51-14-7-6-13-49(51)50-28-27-42(34-52(50)55)48-32-46(38-17-15-36(16-18-38)35-9-4-3-5-10-35)31-47(33-48)39-21-19-37(20-22-39)45-29-43-25-23-40-11-8-12-41-24-26-44(30-45)54(43)53(40)41/h3-34H,1-2H3
InChIKeyHPFMDNBPWVVRFD-UHFFFAOYSA-N
XLogP15.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.91
LogP ≤ 515.23
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

2-[3-(9,9-dimethylfluoren-2-yl)-5-phenoxyphenyl]pyrene
CID 59217059
9,9-dimethyl-2-naphthalen-2-yl-7-[3-(4-phenylphenyl)phenyl]fluorene
CID 59217136
2-[9,9-dimethyl-7-(6-naphthalen-2-ylnaphthalen-2-yl)fluoren-2-yl]-9,9-dimethyl-7-(3-phenylphenyl)fluorene
CID 123207992
1-[3-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-phenylphenyl]phenyl]pyrene
CID 59217234
6,6,12,12-tetramethyl-2-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]indeno[1,2-b]fluorene
CID 140710753
2-(9,9-dimethylfluoren-2-yl)-7-[7-[7-[7-[9,9-dimethyl-7-(4-naphthalen-2-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 123392580
2-(9,9-dimethylfluoren-2-yl)-7-[9,9-dimethyl-7-[4-(4-naphthalen-2-ylphenyl)phenyl]fluoren-2-yl]-9,9-dimethylfluorene
CID 123709509
3-[3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-5-phenylphenyl]fluoranthene
CID 58569427
N-[4-(3,5-diphenylphenyl)phenyl]-9,9-dimethyl-N-[4-[4-(3-naphthalen-2-ylphenyl)phenyl]phenyl]fluoren-2-amine
CID 166566247
3-(7-tert-butylpyren-2-yl)-9-(9,9-dimethylfluoren-2-yl)chrysene;3-(7-tert-butylpyren-2-yl)-9-naphthalen-2-ylchrysene;3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-9-phenylchrysene;3,9-di(pyren-2-yl)chrysene
CID 158172950
2-[3-[9,9-dimethyl-7-(3-phenoxy-5-pyren-2-ylphenyl)fluoren-2-yl]-5-phenoxyphenyl]pyrene
CID 59217189
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]pyrene?
The IUPAC name of 2-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]pyrene (CID 123253774) is 2-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]pyrene.
What is the SMILES notation for 2-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]pyrene?
The canonical SMILES for 2-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]pyrene is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)cc(-c4ccc(-c5cc6ccc7cccc8ccc(c5)c6c78)cc4)c3)cc21.
What is the InChIKey of 2-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]pyrene?
The InChIKey is HPFMDNBPWVVRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38/c1-55(2)51-14-7-6-13-49(51)50-28-27-42(34-52(50)55)48-32-46(38-17-15-36(16-18-38)35-9-4-3-5-10-35)31-47(33-48)39-21-19-37(20-22-39)45-29-43-25-23-40-11-8-12-41-24-26-44(30-45)54(43)53(40)41/h3-34H,1-2H3.
What are the key properties of 2-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]pyrene?
2-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]pyrene has a molecular weight of 698.91 g/mol, XLogP of 15.23, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]pyrene is sourced from PubChem (CID 123253774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).