2-[3-(9,9-dimethylfluoren-2-yl)-5-phenoxyphenyl]pyrene

C43H30O — CID 59217059

IUPAC2-[3-(9,9-dimethylfluoren-2-yl)-5-phenoxyphenyl]pyrene
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(Oc4ccccc4)cc(-c4cc5ccc6cccc7ccc(c4)c5c67)c3)cc21
InChIInChI=1S/C43H30O/c1-43(2)39-14-7-6-13-37(39)38-20-19-29(26-40(38)43)33-23-34(25-36(24-33)44-35-11-4-3-5-12-35)32-21-30-17-15-27-9-8-10-28-16-18-31(22-32)42(30)41(27)28/h3-26H,1-2H3
InChIKeyTXBTYDVUFIFPHW-UHFFFAOYSA-N
MW562.71 g/mol
LogP12.02
Rot. Bonds4

About 2-[3-(9,9-dimethylfluoren-2-yl)-5-phenoxyphenyl]pyrene

2-[3-(9,9-dimethylfluoren-2-yl)-5-phenoxyphenyl]pyrene (PubChem CID 59217059) has the molecular formula C43H30O and a molecular weight of 562.71 g/mol. Its IUPAC name is 2-[3-(9,9-dimethylfluoren-2-yl)-5-phenoxyphenyl]pyrene.

Molecular Properties

Compound Name2-[3-(9,9-dimethylfluoren-2-yl)-5-phenoxyphenyl]pyrene
PubChem CID59217059
Molecular FormulaC43H30O
Molecular Weight562.71 g/mol
Exact Mass562.23
IUPAC Name2-[3-(9,9-dimethylfluoren-2-yl)-5-phenoxyphenyl]pyrene
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(Oc4ccccc4)cc(-c4cc5ccc6cccc7ccc(c4)c5c67)c3)cc21
InChIInChI=1S/C43H30O/c1-43(2)39-14-7-6-13-37(39)38-20-19-29(26-40(38)43)33-23-34(25-36(24-33)44-35-11-4-3-5-12-35)32-21-30-17-15-27-9-8-10-28-16-18-31(22-32)42(30)41(27)28/h3-26H,1-2H3
InChIKeyTXBTYDVUFIFPHW-UHFFFAOYSA-N
XLogP12.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[3-[9,9-dimethyl-7-(3-phenoxy-5-pyren-2-ylphenyl)fluoren-2-yl]-5-phenoxyphenyl]pyrene
CID 59217189
2-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]pyrene
CID 123253774
2-[3-(9,9-dimethylfluoren-2-yl)-5-phenoxyphenyl]pyrene;9-[4-(9,9-dimethylfluoren-2-yl)phenyl]carbazole;2-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-phenoxyphenyl]pyrene;2-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)-5-phenoxyphenyl]pyrene
CID 160753270
2-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-9,9-dimethylfluorene
CID 59133445
2-[6-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]naphthalen-2-yl]-9,9-dimethylfluorene
CID 58351434
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
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
4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 58402146
2-[3,5-bis[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 101336380

Frequently Asked Questions

What is the IUPAC name of 2-[3-(9,9-dimethylfluoren-2-yl)-5-phenoxyphenyl]pyrene?
The IUPAC name of 2-[3-(9,9-dimethylfluoren-2-yl)-5-phenoxyphenyl]pyrene (CID 59217059) is 2-[3-(9,9-dimethylfluoren-2-yl)-5-phenoxyphenyl]pyrene.
What is the SMILES notation for 2-[3-(9,9-dimethylfluoren-2-yl)-5-phenoxyphenyl]pyrene?
The canonical SMILES for 2-[3-(9,9-dimethylfluoren-2-yl)-5-phenoxyphenyl]pyrene is CC1(C)c2ccccc2-c2ccc(-c3cc(Oc4ccccc4)cc(-c4cc5ccc6cccc7ccc(c4)c5c67)c3)cc21.
What is the InChIKey of 2-[3-(9,9-dimethylfluoren-2-yl)-5-phenoxyphenyl]pyrene?
The InChIKey is TXBTYDVUFIFPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30O/c1-43(2)39-14-7-6-13-37(39)38-20-19-29(26-40(38)43)33-23-34(25-36(24-33)44-35-11-4-3-5-12-35)32-21-30-17-15-27-9-8-10-28-16-18-31(22-32)42(30)41(27)28/h3-26H,1-2H3.
What are the key properties of 2-[3-(9,9-dimethylfluoren-2-yl)-5-phenoxyphenyl]pyrene?
2-[3-(9,9-dimethylfluoren-2-yl)-5-phenoxyphenyl]pyrene has a molecular weight of 562.71 g/mol, XLogP of 12.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(9,9-dimethylfluoren-2-yl)-5-phenoxyphenyl]pyrene is sourced from PubChem (CID 59217059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).