2-tert-butyl-9-[4-(2-methylphenyl)naphthalen-1-yl]-10-naphthalen-1-ylanthracene

C45H36 — CID 58895436

IUPAC2-tert-butyl-9-[4-(2-methylphenyl)naphthalen-1-yl]-10-naphthalen-1-ylanthracene
SMILESCc1ccccc1-c1ccc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccc(C(C)(C)C)cc23)c2ccccc12
InChIInChI=1S/C45H36/c1-29-14-5-7-17-32(29)36-26-27-40(35-20-10-9-19-34(35)36)44-39-22-12-11-21-38(39)43(37-23-13-16-30-15-6-8-18-33(30)37)41-25-24-31(28-42(41)44)45(2,3)4/h5-28H,1-4H3
InChIKeyLCAUPOILCAISSK-UHFFFAOYSA-N
MW576.78 g/mol
LogP12.91
Rot. Bonds3

About 2-tert-butyl-9-[4-(2-methylphenyl)naphthalen-1-yl]-10-naphthalen-1-ylanthracene

2-tert-butyl-9-[4-(2-methylphenyl)naphthalen-1-yl]-10-naphthalen-1-ylanthracene (PubChem CID 58895436) has the molecular formula C45H36 and a molecular weight of 576.78 g/mol. Its IUPAC name is 2-tert-butyl-9-[4-(2-methylphenyl)naphthalen-1-yl]-10-naphthalen-1-ylanthracene.

Molecular Properties

Compound Name2-tert-butyl-9-[4-(2-methylphenyl)naphthalen-1-yl]-10-naphthalen-1-ylanthracene
PubChem CID58895436
Molecular FormulaC45H36
Molecular Weight576.78 g/mol
Exact Mass576.28
IUPAC Name2-tert-butyl-9-[4-(2-methylphenyl)naphthalen-1-yl]-10-naphthalen-1-ylanthracene
SMILESCc1ccccc1-c1ccc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccc(C(C)(C)C)cc23)c2ccccc12
InChIInChI=1S/C45H36/c1-29-14-5-7-17-32(29)36-26-27-40(35-20-10-9-19-34(35)36)44-39-22-12-11-21-38(39)43(37-23-13-16-30-15-6-8-18-33(30)37)41-25-24-31(28-42(41)44)45(2,3)4/h5-28H,1-4H3
InChIKeyLCAUPOILCAISSK-UHFFFAOYSA-N
XLogP12.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.78
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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-(4-naphthalen-1-ylphenyl)-10-phenylanthracene
CID 140869806
3,6-ditert-butyl-9-[4-(2-tert-butyl-10-naphthalen-1-ylanthracen-9-yl)phenyl]carbazole
CID 163845433
9-naphthalen-1-yl-10-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphthalen-1-yl]anthracene
CID 59861499
2-tert-butyl-9-(2,8-dimethylnaphthalen-1-yl)-10-(3-naphthalen-1-ylphenyl)anthracene
CID 57411141
1-(3-tert-butyl-10-phenylanthracen-9-yl)pyrene
CID 140869475
4-(3-tert-butyl-10-phenylanthracen-9-yl)-7-methylbenzo[a]anthracene
CID 123739024
2,6-ditert-butyl-9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 140869785
2-tert-butyl-9,10-dinaphthalen-2-ylanthracene;2-tert-butyl-10-naphthalen-1-yl-9-naphthalen-2-ylanthracene;2-methyl-9,10-dinaphthalen-2-ylanthracene;2-methyl-10-naphthalen-1-yl-9-naphthalen-2-ylanthracene;trimethyl-(10-naphthalen-1-yl-9-naphthalen-2-ylanthracen-2-yl)silane
CID 162235560
2,6-bis(4-methylphenyl)-9,10-dinaphthalen-1-ylanthracene
CID 59766352
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-naphthalen-2-yl-10-phenanthren-9-ylanthracene;1-methyl-9-(10-naphthalen-2-ylanthracen-9-yl)phenanthrene;9-naphthalen-2-yl-10-(6-naphthalen-1-ylnaphthalen-2-yl)anthracene;9-(6-naphthalen-1-ylnaphthalen-2-yl)-10-phenanthren-9-ylanthracene;9-(6-naphthalen-2-ylnaphthalen-2-yl)-10-phenanthren-9-ylanthracene;9-naphthalen-2-yl-10-phenanthren-9-ylanthracene;9-naphthalen-2-yl-10-(6-phenanthren-9-ylnaphthalen-2-yl)anthracene;9-naphthalen-2-yl-10-(6-phenylnaphthalen-2-yl)anthracene;9-phenanthren-9-yl-10-(6-phenanthren-9-ylnaphthalen-2-yl)anthracene;bis(9-phenanthren-9-yl-10-(6-phenylnaphthalen-2-yl)anthracene);9-phenanthren-9-yl-10-[6-(2-phenylphenyl)naphthalen-2-yl]anthracene
CID 162182447

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-9-[4-(2-methylphenyl)naphthalen-1-yl]-10-naphthalen-1-ylanthracene?
The IUPAC name of 2-tert-butyl-9-[4-(2-methylphenyl)naphthalen-1-yl]-10-naphthalen-1-ylanthracene (CID 58895436) is 2-tert-butyl-9-[4-(2-methylphenyl)naphthalen-1-yl]-10-naphthalen-1-ylanthracene.
What is the SMILES notation for 2-tert-butyl-9-[4-(2-methylphenyl)naphthalen-1-yl]-10-naphthalen-1-ylanthracene?
The canonical SMILES for 2-tert-butyl-9-[4-(2-methylphenyl)naphthalen-1-yl]-10-naphthalen-1-ylanthracene is Cc1ccccc1-c1ccc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccc(C(C)(C)C)cc23)c2ccccc12.
What is the InChIKey of 2-tert-butyl-9-[4-(2-methylphenyl)naphthalen-1-yl]-10-naphthalen-1-ylanthracene?
The InChIKey is LCAUPOILCAISSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36/c1-29-14-5-7-17-32(29)36-26-27-40(35-20-10-9-19-34(35)36)44-39-22-12-11-21-38(39)43(37-23-13-16-30-15-6-8-18-33(30)37)41-25-24-31(28-42(41)44)45(2,3)4/h5-28H,1-4H3.
What are the key properties of 2-tert-butyl-9-[4-(2-methylphenyl)naphthalen-1-yl]-10-naphthalen-1-ylanthracene?
2-tert-butyl-9-[4-(2-methylphenyl)naphthalen-1-yl]-10-naphthalen-1-ylanthracene has a molecular weight of 576.78 g/mol, XLogP of 12.91, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-9-[4-(2-methylphenyl)naphthalen-1-yl]-10-naphthalen-1-ylanthracene is sourced from PubChem (CID 58895436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).