6-(4-tert-butylphenyl)-1-chloronaphtho[2,1-a]azulene

C28H23Cl — CID 175687132

IUPAC6-(4-tert-butylphenyl)-1-chloronaphtho[2,1-a]azulene
SMILESCC(C)(C)c1ccc(-c2cc3cccc(Cl)c3c3cc4cccccc-4c23)cc1
InChIInChI=1S/C28H23Cl/c1-28(2,3)21-14-12-18(13-15-21)23-17-20-9-7-11-25(29)26(20)24-16-19-8-5-4-6-10-22(19)27(23)24/h4-17H,1-3H3
InChIKeyHIFGGVWDUZDAIA-UHFFFAOYSA-N
MW394.95 g/mol
LogP8.72
Rot. Bonds1

About 6-(4-tert-butylphenyl)-1-chloronaphtho[2,1-a]azulene

6-(4-tert-butylphenyl)-1-chloronaphtho[2,1-a]azulene (PubChem CID 175687132) has the molecular formula C28H23Cl and a molecular weight of 394.95 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)-1-chloronaphtho[2,1-a]azulene.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)-1-chloronaphtho[2,1-a]azulene
PubChem CID175687132
Molecular FormulaC28H23Cl
Molecular Weight394.95 g/mol
Exact Mass394.15
IUPAC Name6-(4-tert-butylphenyl)-1-chloronaphtho[2,1-a]azulene
SMILESCC(C)(C)c1ccc(-c2cc3cccc(Cl)c3c3cc4cccccc-4c23)cc1
InChIInChI=1S/C28H23Cl/c1-28(2,3)21-14-12-18(13-15-21)23-17-20-9-7-11-25(29)26(20)24-16-19-8-5-4-6-10-22(19)27(23)24/h4-17H,1-3H3
InChIKeyHIFGGVWDUZDAIA-UHFFFAOYSA-N
XLogP8.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.95
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-[2-(4-tert-butylphenyl)phenyl]-9,10-bis(3-naphthalen-2-ylphenyl)anthracene
CID 23154901
1-(4-tert-butylphenyl)-2-chloro-4-phenylbenzene
CID 176866089
1,6-bis(4-tert-butylphenyl)-3,8-bis(4-naphthalen-1-ylphenyl)pyrene
CID 59391221
2-tert-butyl-6-[2-(6-tert-butylnaphthalen-2-yl)-3-chlorophenyl]naphthalene
CID 177096980
6-(4-tert-butylphenyl)-1-chlorodibenzofuran
CID 176607720
1-(4-tert-butylphenyl)phenanthrene
CID 160779403
2-tert-butyl-1-chloro-3-phenylbenzene
CID 54287160
2-(4-tert-butylphenyl)-N-(3-naphthalen-1-ylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170290050
N,N-bis(4-tert-butylphenyl)-4-(3,14-diphenyl-19-hexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaenyl)aniline
CID 145350869
2-[5-(4-tert-butylphenyl)naphthalen-2-yl]benzaldehyde
CID 71579983
1,2-bis(3-tert-butylphenyl)benzene
CID 164767999
22-tert-butyl-13-(3-tert-butylphenyl)-16-(2-phenylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3,5,7(26),8,10,12,14,16,18(25),19(24),20,22-tridecaene
CID 123357665

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)-1-chloronaphtho[2,1-a]azulene?
The IUPAC name of 6-(4-tert-butylphenyl)-1-chloronaphtho[2,1-a]azulene (CID 175687132) is 6-(4-tert-butylphenyl)-1-chloronaphtho[2,1-a]azulene.
What is the SMILES notation for 6-(4-tert-butylphenyl)-1-chloronaphtho[2,1-a]azulene?
The canonical SMILES for 6-(4-tert-butylphenyl)-1-chloronaphtho[2,1-a]azulene is CC(C)(C)c1ccc(-c2cc3cccc(Cl)c3c3cc4cccccc-4c23)cc1.
What is the InChIKey of 6-(4-tert-butylphenyl)-1-chloronaphtho[2,1-a]azulene?
The InChIKey is HIFGGVWDUZDAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl/c1-28(2,3)21-14-12-18(13-15-21)23-17-20-9-7-11-25(29)26(20)24-16-19-8-5-4-6-10-22(19)27(23)24/h4-17H,1-3H3.
What are the key properties of 6-(4-tert-butylphenyl)-1-chloronaphtho[2,1-a]azulene?
6-(4-tert-butylphenyl)-1-chloronaphtho[2,1-a]azulene has a molecular weight of 394.95 g/mol, XLogP of 8.72, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)-1-chloronaphtho[2,1-a]azulene is sourced from PubChem (CID 175687132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).