1-tert-butyl-3,8-bis(9,9-dimethylfluoren-3-yl)-6-propan-2-ylpyrene

C53H48 — CID 156675157

IUPAC1-tert-butyl-3,8-bis(9,9-dimethylfluoren-3-yl)-6-propan-2-ylpyrene
SMILESCC(C)c1cc(-c2ccc3c(c2)-c2ccccc2C3(C)C)c2ccc3c(C(C)(C)C)cc(-c4ccc5c(c4)-c4ccccc4C5(C)C)c4ccc1c2c43
InChIInChI=1S/C53H48/c1-30(2)39-28-40(31-18-24-46-42(26-31)33-14-10-12-16-44(33)52(46,6)7)36-22-23-38-48(51(3,4)5)29-41(37-21-20-35(39)49(36)50(37)38)32-19-25-47-43(27-32)34-15-11-13-17-45(34)53(47,8)9/h10-30H,1-9H3
InChIKeyFAYDVLOHSZNVFD-UHFFFAOYSA-N
MW684.97 g/mol
LogP14.95
Rot. Bonds3

About 1-tert-butyl-3,8-bis(9,9-dimethylfluoren-3-yl)-6-propan-2-ylpyrene

1-tert-butyl-3,8-bis(9,9-dimethylfluoren-3-yl)-6-propan-2-ylpyrene (PubChem CID 156675157) has the molecular formula C53H48 and a molecular weight of 684.97 g/mol. Its IUPAC name is 1-tert-butyl-3,8-bis(9,9-dimethylfluoren-3-yl)-6-propan-2-ylpyrene.

Molecular Properties

Compound Name1-tert-butyl-3,8-bis(9,9-dimethylfluoren-3-yl)-6-propan-2-ylpyrene
PubChem CID156675157
Molecular FormulaC53H48
Molecular Weight684.97 g/mol
Exact Mass684.38
IUPAC Name1-tert-butyl-3,8-bis(9,9-dimethylfluoren-3-yl)-6-propan-2-ylpyrene
SMILESCC(C)c1cc(-c2ccc3c(c2)-c2ccccc2C3(C)C)c2ccc3c(C(C)(C)C)cc(-c4ccc5c(c4)-c4ccccc4C5(C)C)c4ccc1c2c43
InChIInChI=1S/C53H48/c1-30(2)39-28-40(31-18-24-46-42(26-31)33-14-10-12-16-44(33)52(46,6)7)36-22-23-38-48(51(3,4)5)29-41(37-21-20-35(39)49(36)50(37)38)32-19-25-47-43(27-32)34-15-11-13-17-45(34)53(47,8)9/h10-30H,1-9H3
InChIKeyFAYDVLOHSZNVFD-UHFFFAOYSA-N
XLogP14.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.97
LogP ≤ 514.95
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-(4-phenylphenyl)phenyl]pyrene
CID 156675142
1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene
CID 156675158
3-(4-tert-butyl-3-fluorophenyl)-9,9-dimethylfluorene
CID 90264154
5-[6-(11,11-dimethylbenzo[a]fluoren-5-yl)pyren-1-yl]-11,11-dimethylbenzo[a]fluorene;10-[6-(7,7-dimethylbenzo[c]fluoren-10-yl)-3,8-di(propan-2-yl)pyren-1-yl]-7,7-dimethylbenzo[c]fluorene;11,11,12,12-tetramethyl-3-[6-(11,11,12,12-tetramethylindeno[2,1-a]fluoren-3-yl)pyren-1-yl]indeno[2,1-a]fluorene;11,11,12,12-tetramethyl-5-[6-(11,11,12,12-tetramethylindeno[2,1-a]fluoren-5-yl)pyren-1-yl]indeno[2,1-a]fluorene;6,6,12,12-tetramethyl-3-[6-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)pyren-1-yl]indeno[1,2-b]fluorene;7,7,12,12-tetramethyl-3-[6-(7,7,12,12-tetramethylindeno[1,2-c]fluoren-3-yl)pyren-1-yl]indeno[1,2-c]fluorene
CID 158632358
3-(3-tert-butylphenyl)-9,9-dimethylfluorene
CID 167353665
6,12-bis(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylchrysene
CID 58511674
3-(9,9-dimethylfluoren-2-yl)-1,6-diphenylpyrene
CID 123577752
9-tert-butyl-2-(9,9-dimethylfluoren-2-yl)phenanthrene
CID 123587872
3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene
CID 123750058
5-(9,9-dimethylfluoren-3-yl)benzo[c]phenanthrene
CID 140710652
3-[1-[2,5-bis(9,9-dimethylfluoren-3-yl)phenyl]ethyl]dibenzothiophene
CID 145377675
1-bromo-3,8-bis(9,9-dimethylfluoren-2-yl)-6-phenylpyrene
CID 88981001

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,8-bis(9,9-dimethylfluoren-3-yl)-6-propan-2-ylpyrene?
The IUPAC name of 1-tert-butyl-3,8-bis(9,9-dimethylfluoren-3-yl)-6-propan-2-ylpyrene (CID 156675157) is 1-tert-butyl-3,8-bis(9,9-dimethylfluoren-3-yl)-6-propan-2-ylpyrene.
What is the SMILES notation for 1-tert-butyl-3,8-bis(9,9-dimethylfluoren-3-yl)-6-propan-2-ylpyrene?
The canonical SMILES for 1-tert-butyl-3,8-bis(9,9-dimethylfluoren-3-yl)-6-propan-2-ylpyrene is CC(C)c1cc(-c2ccc3c(c2)-c2ccccc2C3(C)C)c2ccc3c(C(C)(C)C)cc(-c4ccc5c(c4)-c4ccccc4C5(C)C)c4ccc1c2c43.
What is the InChIKey of 1-tert-butyl-3,8-bis(9,9-dimethylfluoren-3-yl)-6-propan-2-ylpyrene?
The InChIKey is FAYDVLOHSZNVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H48/c1-30(2)39-28-40(31-18-24-46-42(26-31)33-14-10-12-16-44(33)52(46,6)7)36-22-23-38-48(51(3,4)5)29-41(37-21-20-35(39)49(36)50(37)38)32-19-25-47-43(27-32)34-15-11-13-17-45(34)53(47,8)9/h10-30H,1-9H3.
What are the key properties of 1-tert-butyl-3,8-bis(9,9-dimethylfluoren-3-yl)-6-propan-2-ylpyrene?
1-tert-butyl-3,8-bis(9,9-dimethylfluoren-3-yl)-6-propan-2-ylpyrene has a molecular weight of 684.97 g/mol, XLogP of 14.95, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,8-bis(9,9-dimethylfluoren-3-yl)-6-propan-2-ylpyrene is sourced from PubChem (CID 156675157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).