1-[4-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)phenyl]pyrene

C50H36 — CID 123992521

IUPAC1-[4-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)phenyl]pyrene
SMILESCC(C)(C)c1c2ccccc2c(-c2cccc3ccccc23)c2ccc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)cc12
InChIInChI=1S/C50H36/c1-50(2,3)49-44-16-7-6-15-41(44)48(40-17-9-11-32-10-4-5-14-38(32)40)43-29-26-37(30-45(43)49)31-18-20-33(21-19-31)39-27-24-36-23-22-34-12-8-13-35-25-28-42(39)47(36)46(34)35/h4-30H,1-3H3
InChIKeyOQFSZWLNKUXFPC-UHFFFAOYSA-N
MW636.84 g/mol
LogP14.34
Rot. Bonds3

About 1-[4-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)phenyl]pyrene

1-[4-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)phenyl]pyrene (PubChem CID 123992521) has the molecular formula C50H36 and a molecular weight of 636.84 g/mol. Its IUPAC name is 1-[4-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)phenyl]pyrene.

Molecular Properties

Compound Name1-[4-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)phenyl]pyrene
PubChem CID123992521
Molecular FormulaC50H36
Molecular Weight636.84 g/mol
Exact Mass636.28
IUPAC Name1-[4-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)phenyl]pyrene
SMILESCC(C)(C)c1c2ccccc2c(-c2cccc3ccccc23)c2ccc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)cc12
InChIInChI=1S/C50H36/c1-50(2,3)49-44-16-7-6-15-41(44)48(40-17-9-11-32-10-4-5-14-38(32)40)43-29-26-37(30-45(43)49)31-18-20-33(21-19-31)39-27-24-36-23-22-34-12-8-13-35-25-28-42(39)47(36)46(34)35/h4-30H,1-3H3
InChIKeyOQFSZWLNKUXFPC-UHFFFAOYSA-N
XLogP14.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.84
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-tert-butyl-10-naphthalen-1-yl-2-(4-phenylnaphthalen-1-yl)anthracene
CID 123978082
9-tert-butyl-10-naphthalen-1-yl-2-(4-phenylphenyl)anthracene
CID 123351108
2-anthracen-2-yl-9-tert-butyl-10-naphthalen-1-ylanthracene;2-anthracen-9-yl-9-tert-butyl-10-naphthalen-1-ylanthracene;1-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)pyrene;2-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)pyrene;9-tert-butyl-10-naphthalen-1-yl-2-phenanthren-2-ylanthracene
CID 161344956
8-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)fluoranthene
CID 123404270
9-tert-butyl-2-(3,5-dinaphthalen-1-ylphenyl)-10-naphthalen-1-ylanthracene
CID 123878906
9-tert-butyl-10-naphthalen-2-yl-2-(4-naphthalen-1-ylphenyl)anthracene
CID 123147035
9-tert-butyl-2-(3,5-ditert-butylphenyl)-10-naphthalen-1-ylanthracene
CID 123207711
18-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 123431893
9-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)-7,7-dimethylbenzo[c]fluorene
CID 123996984
9-tert-butyl-10-naphthalen-1-yl-2-phenanthren-9-ylanthracene
CID 123371385
8-(9-tert-butyl-10-naphthalen-2-ylanthracen-2-yl)fluoranthene;1-(9-tert-butyl-10-naphthalen-2-ylanthracen-2-yl)pyrene;2-(9-tert-butyl-10-naphthalen-2-ylanthracen-2-yl)pyrene;4-(9-tert-butyl-10-naphthalen-2-ylanthracen-2-yl)pyrene
CID 162218858
4-(9-tert-butyl-10-phenylanthracen-2-yl)pyrene;2-(9-tert-butyl-10-phenylanthracen-2-yl)triphenylene;8-[9-tert-butyl-10-(3-phenylphenyl)anthracen-2-yl]fluoranthene
CID 160643869

Frequently Asked Questions

What is the IUPAC name of 1-[4-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)phenyl]pyrene?
The IUPAC name of 1-[4-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)phenyl]pyrene (CID 123992521) is 1-[4-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)phenyl]pyrene.
What is the SMILES notation for 1-[4-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)phenyl]pyrene?
The canonical SMILES for 1-[4-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)phenyl]pyrene is CC(C)(C)c1c2ccccc2c(-c2cccc3ccccc23)c2ccc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)cc12.
What is the InChIKey of 1-[4-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)phenyl]pyrene?
The InChIKey is OQFSZWLNKUXFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36/c1-50(2,3)49-44-16-7-6-15-41(44)48(40-17-9-11-32-10-4-5-14-38(32)40)43-29-26-37(30-45(43)49)31-18-20-33(21-19-31)39-27-24-36-23-22-34-12-8-13-35-25-28-42(39)47(36)46(34)35/h4-30H,1-3H3.
What are the key properties of 1-[4-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)phenyl]pyrene?
1-[4-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)phenyl]pyrene has a molecular weight of 636.84 g/mol, XLogP of 14.34, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)phenyl]pyrene is sourced from PubChem (CID 123992521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).