5,6-bis(3-tert-butylphenyl)-1,2-dihydroacenaphthylene

C32H34 — CID 101102131

IUPAC5,6-bis(3-tert-butylphenyl)-1,2-dihydroacenaphthylene
SMILESCC(C)(C)c1cccc(-c2ccc3c4c(ccc(-c5cccc(C(C)(C)C)c5)c24)CC3)c1
InChIInChI=1S/C32H34/c1-31(2,3)25-11-7-9-23(19-25)27-17-15-21-13-14-22-16-18-28(30(27)29(21)22)24-10-8-12-26(20-24)32(4,5)6/h7-12,15-20H,13-14H2,1-6H3
InChIKeyVSIAVRINYCALTE-UHFFFAOYSA-N
MW418.62 g/mol
LogP8.87
Rot. Bonds2

About 5,6-bis(3-tert-butylphenyl)-1,2-dihydroacenaphthylene

5,6-bis(3-tert-butylphenyl)-1,2-dihydroacenaphthylene (PubChem CID 101102131) has the molecular formula C32H34 and a molecular weight of 418.62 g/mol. Its IUPAC name is 5,6-bis(3-tert-butylphenyl)-1,2-dihydroacenaphthylene.

Molecular Properties

Compound Name5,6-bis(3-tert-butylphenyl)-1,2-dihydroacenaphthylene
PubChem CID101102131
Molecular FormulaC32H34
Molecular Weight418.62 g/mol
Exact Mass418.27
IUPAC Name5,6-bis(3-tert-butylphenyl)-1,2-dihydroacenaphthylene
SMILESCC(C)(C)c1cccc(-c2ccc3c4c(ccc(-c5cccc(C(C)(C)C)c5)c24)CC3)c1
InChIInChI=1S/C32H34/c1-31(2,3)25-11-7-9-23(19-25)27-17-15-21-13-14-22-16-18-28(30(27)29(21)22)24-10-8-12-26(20-24)32(4,5)6/h7-12,15-20H,13-14H2,1-6H3
InChIKeyVSIAVRINYCALTE-UHFFFAOYSA-N
XLogP8.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2-bis(3-tert-butylphenyl)benzene
CID 164767999
4-tert-butyl-1-(3-tert-butylphenyl)-2-fluorobenzene
CID 168798404
1-tert-butyl-3-(3-tert-butylphenyl)benzene;ethane
CID 159548907
4-tert-butyl-2-(3-tert-butylphenyl)aniline
CID 66813837
1-tert-butyl-3-(4-tert-butylphenyl)benzene
CID 12682933
3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 15438926
4-[6-(4-hydroxy-3-methylphenyl)-1,2-dihydroacenaphthylen-5-yl]-2-methylphenol
CID 11793283
tert-butylbenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-(4-phenylphenyl)benzene;1-tert-butyl-4-(3-phenylphenyl)benzene;1-tert-butyl-4-(4-phenylphenyl)benzene;1,4-ditert-butylbenzene
CID 162095144
1-[4-(3-tert-butylphenyl)naphthalen-1-yl]adamantane
CID 168808398
2-(3-tert-butylphenyl)-N-methylaniline
CID 167056451
5-tert-butyl-3-(3-tert-butylphenyl)benzene-1,2-diol
CID 70227483
2-(3-tert-butylphenyl)-4,5-dimethylbenzoic acid
CID 71098671

Frequently Asked Questions

What is the IUPAC name of 5,6-bis(3-tert-butylphenyl)-1,2-dihydroacenaphthylene?
The IUPAC name of 5,6-bis(3-tert-butylphenyl)-1,2-dihydroacenaphthylene (CID 101102131) is 5,6-bis(3-tert-butylphenyl)-1,2-dihydroacenaphthylene.
What is the SMILES notation for 5,6-bis(3-tert-butylphenyl)-1,2-dihydroacenaphthylene?
The canonical SMILES for 5,6-bis(3-tert-butylphenyl)-1,2-dihydroacenaphthylene is CC(C)(C)c1cccc(-c2ccc3c4c(ccc(-c5cccc(C(C)(C)C)c5)c24)CC3)c1.
What is the InChIKey of 5,6-bis(3-tert-butylphenyl)-1,2-dihydroacenaphthylene?
The InChIKey is VSIAVRINYCALTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34/c1-31(2,3)25-11-7-9-23(19-25)27-17-15-21-13-14-22-16-18-28(30(27)29(21)22)24-10-8-12-26(20-24)32(4,5)6/h7-12,15-20H,13-14H2,1-6H3.
What are the key properties of 5,6-bis(3-tert-butylphenyl)-1,2-dihydroacenaphthylene?
5,6-bis(3-tert-butylphenyl)-1,2-dihydroacenaphthylene has a molecular weight of 418.62 g/mol, XLogP of 8.87, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(3-tert-butylphenyl)-1,2-dihydroacenaphthylene is sourced from PubChem (CID 101102131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).