4-(3-tert-butyl-10-phenylanthracen-9-yl)-7-methylbenzo[a]anthracene

C43H34 — CID 123739024

IUPAC4-(3-tert-butyl-10-phenylanthracen-9-yl)-7-methylbenzo[a]anthracene
SMILESCc1c2ccccc2cc2c1ccc1c(-c3c4ccccc4c(-c4ccccc4)c4cc(C(C)(C)C)ccc34)cccc12
InChIInChI=1S/C43H34/c1-27-31-16-9-8-15-29(31)25-39-32(27)23-24-34-33(39)19-12-20-35(34)42-37-18-11-10-17-36(37)41(28-13-6-5-7-14-28)40-26-30(43(2,3)4)21-22-38(40)42/h5-26H,1-4H3
InChIKeyZOMHKQJENIUUQO-UHFFFAOYSA-N
MW550.75 g/mol
LogP12.39
Rot. Bonds2

About 4-(3-tert-butyl-10-phenylanthracen-9-yl)-7-methylbenzo[a]anthracene

4-(3-tert-butyl-10-phenylanthracen-9-yl)-7-methylbenzo[a]anthracene (PubChem CID 123739024) has the molecular formula C43H34 and a molecular weight of 550.75 g/mol. Its IUPAC name is 4-(3-tert-butyl-10-phenylanthracen-9-yl)-7-methylbenzo[a]anthracene.

Molecular Properties

Compound Name4-(3-tert-butyl-10-phenylanthracen-9-yl)-7-methylbenzo[a]anthracene
PubChem CID123739024
Molecular FormulaC43H34
Molecular Weight550.75 g/mol
Exact Mass550.27
IUPAC Name4-(3-tert-butyl-10-phenylanthracen-9-yl)-7-methylbenzo[a]anthracene
SMILESCc1c2ccccc2cc2c1ccc1c(-c3c4ccccc4c(-c4ccccc4)c4cc(C(C)(C)C)ccc34)cccc12
InChIInChI=1S/C43H34/c1-27-31-16-9-8-15-29(31)25-39-32(27)23-24-34-33(39)19-12-20-35(34)42-37-18-11-10-17-36(37)41(28-13-6-5-7-14-28)40-26-30(43(2,3)4)21-22-38(40)42/h5-26H,1-4H3
InChIKeyZOMHKQJENIUUQO-UHFFFAOYSA-N
XLogP12.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.75
LogP ≤ 512.39
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

4-(10-methylanthracen-9-yl)-7-phenylbenzo[a]anthracene
CID 123622975
2,6-ditert-butyl-9-(4-naphthalen-1-ylphenyl)-10-phenylanthracene
CID 140869806
2,6-ditert-butyl-9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 140869785
1-(3-tert-butyl-10-phenylanthracen-9-yl)pyrene
CID 140869475
4-(10-phenylanthracen-9-yl)benzo[a]anthracene
CID 59412708
5,12-bis(4-tert-butylphenyl)tetracene;2-tert-butyl-5,11-bis(4-tert-butylphenyl)-8-methyl-6,12-bis(4-phenylphenyl)tetracene
CID 91269159
2,6-ditert-butyl-9-naphthalen-2-yl-10-(3-naphthalen-1-ylphenyl)anthracene;2,6-ditert-butyl-9-naphthalen-2-yl-10-(3-naphthalen-2-ylphenyl)anthracene;2,6-ditert-butyl-9-naphthalen-2-yl-10-[3-(3-naphthalen-2-ylphenyl)phenyl]anthracene;4-[10-[3-[4-(2-phenylpropan-2-yl)phenyl]phenyl]anthracen-9-yl]benzo[a]anthracene
CID 159245455
2-tert-butyl-9,10-bis(4-phenylphenyl)anthracene;2-methyl-9,10-bis(4-phenylphenyl)anthracene;2-naphthalen-1-yl-9,10-bis(4-phenylphenyl)anthracene;2-naphthalen-2-yl-9,10-bis(4-phenylphenyl)anthracene;2-phenyl-9,10-bis(4-phenylphenyl)anthracene
CID 158638548
2-tert-butyl-9-[4-(2-methylphenyl)naphthalen-1-yl]-10-naphthalen-1-ylanthracene
CID 58895436
2,6-ditert-butyl-9-(4-naphthalen-2-ylphenyl)-10-(2-phenylphenyl)anthracene
CID 58830813
9-(4-tert-butylphenyl)-10-phenanthren-9-ylanthracene
CID 59592442
2-tert-butyl-9,10-bis(3-phenylphenyl)anthracene
CID 58672219

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-10-phenylanthracen-9-yl)-7-methylbenzo[a]anthracene?
The IUPAC name of 4-(3-tert-butyl-10-phenylanthracen-9-yl)-7-methylbenzo[a]anthracene (CID 123739024) is 4-(3-tert-butyl-10-phenylanthracen-9-yl)-7-methylbenzo[a]anthracene.
What is the SMILES notation for 4-(3-tert-butyl-10-phenylanthracen-9-yl)-7-methylbenzo[a]anthracene?
The canonical SMILES for 4-(3-tert-butyl-10-phenylanthracen-9-yl)-7-methylbenzo[a]anthracene is Cc1c2ccccc2cc2c1ccc1c(-c3c4ccccc4c(-c4ccccc4)c4cc(C(C)(C)C)ccc34)cccc12.
What is the InChIKey of 4-(3-tert-butyl-10-phenylanthracen-9-yl)-7-methylbenzo[a]anthracene?
The InChIKey is ZOMHKQJENIUUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34/c1-27-31-16-9-8-15-29(31)25-39-32(27)23-24-34-33(39)19-12-20-35(34)42-37-18-11-10-17-36(37)41(28-13-6-5-7-14-28)40-26-30(43(2,3)4)21-22-38(40)42/h5-26H,1-4H3.
What are the key properties of 4-(3-tert-butyl-10-phenylanthracen-9-yl)-7-methylbenzo[a]anthracene?
4-(3-tert-butyl-10-phenylanthracen-9-yl)-7-methylbenzo[a]anthracene has a molecular weight of 550.75 g/mol, XLogP of 12.39, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-10-phenylanthracen-9-yl)-7-methylbenzo[a]anthracene is sourced from PubChem (CID 123739024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).