1-(3-tert-butyl-10-phenylanthracen-9-yl)pyrene

C40H30 — CID 140869475

IUPAC1-(3-tert-butyl-10-phenylanthracen-9-yl)pyrene
SMILESCC(C)(C)c1ccc2c(-c3ccc4ccc5cccc6ccc3c4c56)c3ccccc3c(-c3ccccc3)c2c1
InChIInChI=1S/C40H30/c1-40(2,3)29-20-23-34-35(24-29)37(25-10-5-4-6-11-25)30-14-7-8-15-31(30)39(34)33-22-19-28-17-16-26-12-9-13-27-18-21-32(33)38(28)36(26)27/h4-24H,1-3H3
InChIKeyBINKXEFRUUCIHU-UHFFFAOYSA-N
MW510.68 g/mol
LogP11.52
Rot. Bonds2

About 1-(3-tert-butyl-10-phenylanthracen-9-yl)pyrene

1-(3-tert-butyl-10-phenylanthracen-9-yl)pyrene (PubChem CID 140869475) has the molecular formula C40H30 and a molecular weight of 510.68 g/mol. Its IUPAC name is 1-(3-tert-butyl-10-phenylanthracen-9-yl)pyrene.

Molecular Properties

Compound Name1-(3-tert-butyl-10-phenylanthracen-9-yl)pyrene
PubChem CID140869475
Molecular FormulaC40H30
Molecular Weight510.68 g/mol
Exact Mass510.23
IUPAC Name1-(3-tert-butyl-10-phenylanthracen-9-yl)pyrene
SMILESCC(C)(C)c1ccc2c(-c3ccc4ccc5cccc6ccc3c4c56)c3ccccc3c(-c3ccccc3)c2c1
InChIInChI=1S/C40H30/c1-40(2,3)29-20-23-34-35(24-29)37(25-10-5-4-6-11-25)30-14-7-8-15-31(30)39(34)33-22-19-28-17-16-26-12-9-13-27-18-21-32(33)38(28)36(26)27/h4-24H,1-3H3
InChIKeyBINKXEFRUUCIHU-UHFFFAOYSA-N
XLogP11.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 511.52
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

1-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 71414007
2,6-ditert-butyl-9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 140869785
3-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)-9-phenylcarbazole
CID 143844259
6-[2-tert-butyl-10-(4-phenyl-2-pyren-1-ylquinolin-6-yl)anthracen-9-yl]-4-phenyl-2-pyren-1-ylquinoline
CID 141395548
2,6-ditert-butyl-9-(4-naphthalen-1-ylphenyl)-10-phenylanthracene
CID 140869806
1-[9,10-bis(4-phenylphenyl)anthracen-2-yl]pyrene
CID 59859301
2-[4-[3-tert-butyl-10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]pyrene;2-[4-(5,7-diphenylnaphthalen-2-yl)phenyl]pyrene;2-[4-[10-(3,5-diphenylphenyl)anthracen-9-yl]naphthalen-1-yl]pyrene;2-[4-[10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]pyrene;2-(3,5-diphenylphenyl)-7-pyren-2-ylpyrene;2-[2,3,5,6-tetradeuterio-4-[10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]pyrene
CID 160963930
4-(3-tert-butyl-10-phenylanthracen-9-yl)-7-methylbenzo[a]anthracene
CID 123739024
9-tert-butyl-3-fluoranthen-8-yl-7,12-diphenylbenzo[k]fluoranthene
CID 58390207
1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene
CID 20596756
9-[4-[3,5-bis[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]-10-phenylanthracene;1-[4-[3,5-bis(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 159677648
1-[2-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]pyrene
CID 164706329

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-10-phenylanthracen-9-yl)pyrene?
The IUPAC name of 1-(3-tert-butyl-10-phenylanthracen-9-yl)pyrene (CID 140869475) is 1-(3-tert-butyl-10-phenylanthracen-9-yl)pyrene.
What is the SMILES notation for 1-(3-tert-butyl-10-phenylanthracen-9-yl)pyrene?
The canonical SMILES for 1-(3-tert-butyl-10-phenylanthracen-9-yl)pyrene is CC(C)(C)c1ccc2c(-c3ccc4ccc5cccc6ccc3c4c56)c3ccccc3c(-c3ccccc3)c2c1.
What is the InChIKey of 1-(3-tert-butyl-10-phenylanthracen-9-yl)pyrene?
The InChIKey is BINKXEFRUUCIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30/c1-40(2,3)29-20-23-34-35(24-29)37(25-10-5-4-6-11-25)30-14-7-8-15-31(30)39(34)33-22-19-28-17-16-26-12-9-13-27-18-21-32(33)38(28)36(26)27/h4-24H,1-3H3.
What are the key properties of 1-(3-tert-butyl-10-phenylanthracen-9-yl)pyrene?
1-(3-tert-butyl-10-phenylanthracen-9-yl)pyrene has a molecular weight of 510.68 g/mol, XLogP of 11.52, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-10-phenylanthracen-9-yl)pyrene is sourced from PubChem (CID 140869475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).