9-tert-butyl-2-(3,5-ditert-butylphenyl)-10-naphthalen-1-ylanthracene

C42H44 — CID 123207711

IUPAC9-tert-butyl-2-(3,5-ditert-butylphenyl)-10-naphthalen-1-ylanthracene
SMILESCC(C)(C)c1cc(-c2ccc3c(-c4cccc5ccccc45)c4ccccc4c(C(C)(C)C)c3c2)cc(C(C)(C)C)c1
InChIInChI=1S/C42H44/c1-40(2,3)30-23-29(24-31(26-30)41(4,5)6)28-21-22-35-37(25-28)39(42(7,8)9)36-19-13-12-18-34(36)38(35)33-20-14-16-27-15-10-11-17-32(27)33/h10-26H,1-9H3
InChIKeyWQXGZRKDWCPCOC-UHFFFAOYSA-N
MW548.81 g/mol
LogP12.37
Rot. Bonds2

About 9-tert-butyl-2-(3,5-ditert-butylphenyl)-10-naphthalen-1-ylanthracene

9-tert-butyl-2-(3,5-ditert-butylphenyl)-10-naphthalen-1-ylanthracene (PubChem CID 123207711) has the molecular formula C42H44 and a molecular weight of 548.81 g/mol. Its IUPAC name is 9-tert-butyl-2-(3,5-ditert-butylphenyl)-10-naphthalen-1-ylanthracene.

Molecular Properties

Compound Name9-tert-butyl-2-(3,5-ditert-butylphenyl)-10-naphthalen-1-ylanthracene
PubChem CID123207711
Molecular FormulaC42H44
Molecular Weight548.81 g/mol
Exact Mass548.34
IUPAC Name9-tert-butyl-2-(3,5-ditert-butylphenyl)-10-naphthalen-1-ylanthracene
SMILESCC(C)(C)c1cc(-c2ccc3c(-c4cccc5ccccc45)c4ccccc4c(C(C)(C)C)c3c2)cc(C(C)(C)C)c1
InChIInChI=1S/C42H44/c1-40(2,3)30-23-29(24-31(26-30)41(4,5)6)28-21-22-35-37(25-28)39(42(7,8)9)36-19-13-12-18-34(36)38(35)33-20-14-16-27-15-10-11-17-32(27)33/h10-26H,1-9H3
InChIKeyWQXGZRKDWCPCOC-UHFFFAOYSA-N
XLogP12.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.81
LogP ≤ 512.37
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

9-tert-butyl-2-(3,5-dinaphthalen-1-ylphenyl)-10-naphthalen-1-ylanthracene
CID 123878906
9-tert-butyl-10-naphthalen-1-yl-2-(4-phenylphenyl)anthracene
CID 123351108
9-tert-butyl-10-naphthalen-1-yl-2-(4-phenylnaphthalen-1-yl)anthracene
CID 123978082
9-tert-butyl-10-naphthalen-1-yl-2-phenanthren-9-ylanthracene
CID 123371385
8-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)fluoranthene
CID 123404270
1-[4-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)phenyl]pyrene
CID 123992521
9-tert-butyl-10-naphthalen-2-yl-2-(4-naphthalen-1-ylphenyl)anthracene
CID 123147035
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
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
2,6-bis(4-methylphenyl)-9,10-dinaphthalen-1-ylanthracene
CID 59766352
9,10-dinaphthalen-1-yl-2-phenylanthracene;ethane
CID 160747045

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-2-(3,5-ditert-butylphenyl)-10-naphthalen-1-ylanthracene?
The IUPAC name of 9-tert-butyl-2-(3,5-ditert-butylphenyl)-10-naphthalen-1-ylanthracene (CID 123207711) is 9-tert-butyl-2-(3,5-ditert-butylphenyl)-10-naphthalen-1-ylanthracene.
What is the SMILES notation for 9-tert-butyl-2-(3,5-ditert-butylphenyl)-10-naphthalen-1-ylanthracene?
The canonical SMILES for 9-tert-butyl-2-(3,5-ditert-butylphenyl)-10-naphthalen-1-ylanthracene is CC(C)(C)c1cc(-c2ccc3c(-c4cccc5ccccc45)c4ccccc4c(C(C)(C)C)c3c2)cc(C(C)(C)C)c1.
What is the InChIKey of 9-tert-butyl-2-(3,5-ditert-butylphenyl)-10-naphthalen-1-ylanthracene?
The InChIKey is WQXGZRKDWCPCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44/c1-40(2,3)30-23-29(24-31(26-30)41(4,5)6)28-21-22-35-37(25-28)39(42(7,8)9)36-19-13-12-18-34(36)38(35)33-20-14-16-27-15-10-11-17-32(27)33/h10-26H,1-9H3.
What are the key properties of 9-tert-butyl-2-(3,5-ditert-butylphenyl)-10-naphthalen-1-ylanthracene?
9-tert-butyl-2-(3,5-ditert-butylphenyl)-10-naphthalen-1-ylanthracene has a molecular weight of 548.81 g/mol, XLogP of 12.37, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-2-(3,5-ditert-butylphenyl)-10-naphthalen-1-ylanthracene is sourced from PubChem (CID 123207711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).