3-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]quinolizin-5-ium

C44H36N+ — CID 58028912

IUPAC3-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]quinolizin-5-ium
SMILESCC(C)(C)c1cc2ccc3c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc(-c4ccc5cccc[n+]5c4)c4ccc(c1)c2c34
InChIInChI=1S/C44H36N/c1-43(2,3)31-22-28-15-19-35-37(27-14-18-34-33-11-6-7-12-39(33)44(4,5)40(34)24-27)25-38(36-20-16-29(23-31)41(28)42(35)36)30-13-17-32-10-8-9-21-45(32)26-30/h6-26H,1-5H3/q+1
InChIKeyILYPGPALIDKCRX-UHFFFAOYSA-N
MW578.78 g/mol
LogP11.26
Rot. Bonds2

About 3-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]quinolizin-5-ium

3-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]quinolizin-5-ium (PubChem CID 58028912) has the molecular formula C44H36N+ and a molecular weight of 578.78 g/mol. Its IUPAC name is 3-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]quinolizin-5-ium.

Molecular Properties

Compound Name3-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]quinolizin-5-ium
PubChem CID58028912
Molecular FormulaC44H36N+
Molecular Weight578.78 g/mol
Exact Mass578.28
IUPAC Name3-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]quinolizin-5-ium
SMILESCC(C)(C)c1cc2ccc3c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc(-c4ccc5cccc[n+]5c4)c4ccc(c1)c2c34
InChIInChI=1S/C44H36N/c1-43(2,3)31-22-28-15-19-35-37(27-14-18-34-33-11-6-7-12-39(33)44(4,5)40(34)24-27)25-38(36-20-16-29(23-31)41(28)42(35)36)30-13-17-32-10-8-9-21-45(32)26-30/h6-26H,1-5H3/q+1
InChIKeyILYPGPALIDKCRX-UHFFFAOYSA-N
XLogP11.26
TPSA4.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.78
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

3-[7-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol
CID 90398118
3-(9,9-dimethylfluoren-2-yl)-1,6-diphenylpyrene
CID 123577752
17-tert-butyl-6-(9,9-dimethylfluoren-2-yl)-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene
CID 58402162
7-tert-butyl-1-[4-[7-[7-[4-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-3-methylpyrene
CID 123159815
tris(1-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-7-methylpyrene);tris(1-(9,9-dimethylfluoren-2-yl)-7-methylpyrene)
CID 159712751
5-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]benzo[c]phenanthrene
CID 58390243
3-[7-[7-tert-butyl-3-[7-(3-hydroxypropyl)-9,9-dimethylfluoren-2-yl]pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol
CID 90400395
4-[2-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(4-hydroxybutyl)fluoren-9-yl]butan-1-ol
CID 90400378
7-tert-butyl-1-[4-(9,9-dimethylfluoren-2-yl)phenyl]-3-methylpyrene;1-[4-(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]pyrene;7-tert-butyl-1-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrene;2,7-ditert-butyl-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrene;1-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrene;4-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrene
CID 162218969
7-tert-butyl-1-[7-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene;7-tert-butyl-1-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]pyrene;1-[7-[7-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7-methylpyrene
CID 158674016
7-tert-butyl-1-[2-[7-[7-[2-(7-tert-butylpyren-1-yl)phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]pyrene;7-tert-butyl-1-[2-[7-[9,9-dimethyl-7-(2-pyren-1-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]pyrene;7-tert-butyl-1-[2-[7-[9,9-dimethyl-7-(2-pyren-4-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]pyrene;1-[2-[7-[9,9-dimethyl-7-(2-pyren-1-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]pyrene;4-[2-[7-[9,9-dimethyl-7-(2-pyren-4-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]pyrene;1-[2-[9,9-dimethyl-7-(2-pyren-1-ylphenyl)fluoren-2-yl]phenyl]pyrene;molecular hydrogen
CID 159314429
4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 58402146

Frequently Asked Questions

What is the IUPAC name of 3-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]quinolizin-5-ium?
The IUPAC name of 3-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]quinolizin-5-ium (CID 58028912) is 3-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]quinolizin-5-ium.
What is the SMILES notation for 3-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]quinolizin-5-ium?
The canonical SMILES for 3-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]quinolizin-5-ium is CC(C)(C)c1cc2ccc3c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc(-c4ccc5cccc[n+]5c4)c4ccc(c1)c2c34.
What is the InChIKey of 3-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]quinolizin-5-ium?
The InChIKey is ILYPGPALIDKCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N/c1-43(2,3)31-22-28-15-19-35-37(27-14-18-34-33-11-6-7-12-39(33)44(4,5)40(34)24-27)25-38(36-20-16-29(23-31)41(28)42(35)36)30-13-17-32-10-8-9-21-45(32)26-30/h6-26H,1-5H3/q+1.
What are the key properties of 3-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]quinolizin-5-ium?
3-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]quinolizin-5-ium has a molecular weight of 578.78 g/mol, XLogP of 11.26, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]quinolizin-5-ium is sourced from PubChem (CID 58028912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).