3-(9,9-dimethylfluoren-2-yl)-1,6-diphenylpyrene

C43H30 — CID 123577752

IUPAC3-(9,9-dimethylfluoren-2-yl)-1,6-diphenylpyrene
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)c4ccc5ccc(-c6ccccc6)c6ccc3c4c56)cc21
InChIInChI=1S/C43H30/c1-43(2)39-16-10-9-15-32(39)33-21-19-30(25-40(33)43)38-26-37(28-13-7-4-8-14-28)35-22-18-29-17-20-31(27-11-5-3-6-12-27)34-23-24-36(38)42(35)41(29)34/h3-26H,1-2H3
InChIKeyOXVHICKTKVAZNG-UHFFFAOYSA-N
MW546.71 g/mol
LogP11.89
Rot. Bonds3

About 3-(9,9-dimethylfluoren-2-yl)-1,6-diphenylpyrene

3-(9,9-dimethylfluoren-2-yl)-1,6-diphenylpyrene (PubChem CID 123577752) has the molecular formula C43H30 and a molecular weight of 546.71 g/mol. Its IUPAC name is 3-(9,9-dimethylfluoren-2-yl)-1,6-diphenylpyrene.

Molecular Properties

Compound Name3-(9,9-dimethylfluoren-2-yl)-1,6-diphenylpyrene
PubChem CID123577752
Molecular FormulaC43H30
Molecular Weight546.71 g/mol
Exact Mass546.23
IUPAC Name3-(9,9-dimethylfluoren-2-yl)-1,6-diphenylpyrene
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)c4ccc5ccc(-c6ccccc6)c6ccc3c4c56)cc21
InChIInChI=1S/C43H30/c1-43(2)39-16-10-9-15-32(39)33-21-19-30(25-40(33)43)38-26-37(28-13-7-4-8-14-28)35-22-18-29-17-20-31(27-11-5-3-6-12-27)34-23-24-36(38)42(35)41(29)34/h3-26H,1-2H3
InChIKeyOXVHICKTKVAZNG-UHFFFAOYSA-N
XLogP11.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 511.89
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-[4-[9,9-dimethyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]phenyl]-6-phenylpyrene
CID 156656915
1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-2-ylpyrene
CID 123865198
1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-9-ylpyrene
CID 123383419
1-[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 123435588
1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(4-phenylphenyl)phenyl]pyrene
CID 156675142
3-[3,6-bis(9,9-dimethylfluoren-2-yl)pyren-1-yl]benzonitrile
CID 88588658
6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene
CID 59390161
1-bromo-3,8-bis(9,9-dimethylfluoren-2-yl)-6-phenylpyrene
CID 88981001
6,6,12,12-tetramethyl-2-(6-naphthalen-2-ylpyren-1-yl)indeno[1,2-b]fluorene
CID 59390153
1-[9,9-dimethyl-7-(4-pyren-1-ylphenyl)fluoren-2-yl]-6-phenylpyrene
CID 156656858
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
3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene
CID 123750058

Frequently Asked Questions

What is the IUPAC name of 3-(9,9-dimethylfluoren-2-yl)-1,6-diphenylpyrene?
The IUPAC name of 3-(9,9-dimethylfluoren-2-yl)-1,6-diphenylpyrene (CID 123577752) is 3-(9,9-dimethylfluoren-2-yl)-1,6-diphenylpyrene.
What is the SMILES notation for 3-(9,9-dimethylfluoren-2-yl)-1,6-diphenylpyrene?
The canonical SMILES for 3-(9,9-dimethylfluoren-2-yl)-1,6-diphenylpyrene is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)c4ccc5ccc(-c6ccccc6)c6ccc3c4c56)cc21.
What is the InChIKey of 3-(9,9-dimethylfluoren-2-yl)-1,6-diphenylpyrene?
The InChIKey is OXVHICKTKVAZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30/c1-43(2)39-16-10-9-15-32(39)33-21-19-30(25-40(33)43)38-26-37(28-13-7-4-8-14-28)35-22-18-29-17-20-31(27-11-5-3-6-12-27)34-23-24-36(38)42(35)41(29)34/h3-26H,1-2H3.
What are the key properties of 3-(9,9-dimethylfluoren-2-yl)-1,6-diphenylpyrene?
3-(9,9-dimethylfluoren-2-yl)-1,6-diphenylpyrene has a molecular weight of 546.71 g/mol, XLogP of 11.89, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,9-dimethylfluoren-2-yl)-1,6-diphenylpyrene is sourced from PubChem (CID 123577752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).