9-tert-butyl-2-(3,5-dinaphthalen-1-ylphenyl)-10-naphthalen-1-ylanthracene

C54H40 — CID 123878906

IUPAC9-tert-butyl-2-(3,5-dinaphthalen-1-ylphenyl)-10-naphthalen-1-ylanthracene
SMILESCC(C)(C)c1c2ccccc2c(-c2cccc3ccccc23)c2ccc(-c3cc(-c4cccc5ccccc45)cc(-c4cccc5ccccc45)c3)cc12
InChIInChI=1S/C54H40/c1-54(2,3)53-50-25-11-10-24-48(50)52(47-28-14-20-37-17-6-9-23-44(37)47)49-30-29-38(34-51(49)53)39-31-40(45-26-12-18-35-15-4-7-21-42(35)45)33-41(32-39)46-27-13-19-36-16-5-8-22-43(36)46/h4-34H,1-3H3
InChIKeyTXIKSKUMXCIIHF-UHFFFAOYSA-N
MW688.91 g/mol
LogP15.42
Rot. Bonds4

About 9-tert-butyl-2-(3,5-dinaphthalen-1-ylphenyl)-10-naphthalen-1-ylanthracene

9-tert-butyl-2-(3,5-dinaphthalen-1-ylphenyl)-10-naphthalen-1-ylanthracene (PubChem CID 123878906) has the molecular formula C54H40 and a molecular weight of 688.91 g/mol. Its IUPAC name is 9-tert-butyl-2-(3,5-dinaphthalen-1-ylphenyl)-10-naphthalen-1-ylanthracene.

Molecular Properties

Compound Name9-tert-butyl-2-(3,5-dinaphthalen-1-ylphenyl)-10-naphthalen-1-ylanthracene
PubChem CID123878906
Molecular FormulaC54H40
Molecular Weight688.91 g/mol
Exact Mass688.31
IUPAC Name9-tert-butyl-2-(3,5-dinaphthalen-1-ylphenyl)-10-naphthalen-1-ylanthracene
SMILESCC(C)(C)c1c2ccccc2c(-c2cccc3ccccc23)c2ccc(-c3cc(-c4cccc5ccccc45)cc(-c4cccc5ccccc45)c3)cc12
InChIInChI=1S/C54H40/c1-54(2,3)53-50-25-11-10-24-48(50)52(47-28-14-20-37-17-6-9-23-44(37)47)49-30-29-38(34-51(49)53)39-31-40(45-26-12-18-35-15-4-7-21-42(35)45)33-41(32-39)46-27-13-19-36-16-5-8-22-43(36)46/h4-34H,1-3H3
InChIKeyTXIKSKUMXCIIHF-UHFFFAOYSA-N
XLogP15.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.91
LogP ≤ 515.42
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-ditert-butylphenyl)-10-naphthalen-1-ylanthracene
CID 123207711
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
1-[4-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)phenyl]pyrene
CID 123992521
8-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)fluoranthene
CID 123404270
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
9-(3,5-dinaphthalen-1-ylphenyl)-10-naphthalen-1-yl-2-phenylanthracene
CID 58323308
9-(3,5-dinaphthalen-1-ylphenyl)-10-naphthalen-1-yl-2-naphthalen-2-ylanthracene
CID 58323614

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-2-(3,5-dinaphthalen-1-ylphenyl)-10-naphthalen-1-ylanthracene?
The IUPAC name of 9-tert-butyl-2-(3,5-dinaphthalen-1-ylphenyl)-10-naphthalen-1-ylanthracene (CID 123878906) is 9-tert-butyl-2-(3,5-dinaphthalen-1-ylphenyl)-10-naphthalen-1-ylanthracene.
What is the SMILES notation for 9-tert-butyl-2-(3,5-dinaphthalen-1-ylphenyl)-10-naphthalen-1-ylanthracene?
The canonical SMILES for 9-tert-butyl-2-(3,5-dinaphthalen-1-ylphenyl)-10-naphthalen-1-ylanthracene is CC(C)(C)c1c2ccccc2c(-c2cccc3ccccc23)c2ccc(-c3cc(-c4cccc5ccccc45)cc(-c4cccc5ccccc45)c3)cc12.
What is the InChIKey of 9-tert-butyl-2-(3,5-dinaphthalen-1-ylphenyl)-10-naphthalen-1-ylanthracene?
The InChIKey is TXIKSKUMXCIIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40/c1-54(2,3)53-50-25-11-10-24-48(50)52(47-28-14-20-37-17-6-9-23-44(37)47)49-30-29-38(34-51(49)53)39-31-40(45-26-12-18-35-15-4-7-21-42(35)45)33-41(32-39)46-27-13-19-36-16-5-8-22-43(36)46/h4-34H,1-3H3.
What are the key properties of 9-tert-butyl-2-(3,5-dinaphthalen-1-ylphenyl)-10-naphthalen-1-ylanthracene?
9-tert-butyl-2-(3,5-dinaphthalen-1-ylphenyl)-10-naphthalen-1-ylanthracene has a molecular weight of 688.91 g/mol, XLogP of 15.42, 4 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-dinaphthalen-1-ylphenyl)-10-naphthalen-1-ylanthracene is sourced from PubChem (CID 123878906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).