bis(4-methyl-2-(2,2,4,4-tetramethylpentan-3-yl)-1,3-thiazole);1-phenyl-4-(2,2,4,4-tetramethylpentan-3-yl)benzene;5-(2,2,4,4-tetramethylpentan-3-yl)-1,3-benzoxazole;3-(2,2,4,4-tetramethylpentan-3-yl)pyridine

C77H120N4OS2 — CID 162303927

IUPACbis(4-methyl-2-(2,2,4,4-tetramethylpentan-3-yl)-1,3-thiazole);1-phenyl-4-(2,2,4,4-tetramethylpentan-3-yl)benzene;5-(2,2,4,4-tetramethylpentan-3-yl)-1,3-benzoxazole;3-(2,2,4,4-tetramethylpentan-3-yl)pyridine
SMILESCC(C)(C)C(c1ccc(-c2ccccc2)cc1)C(C)(C)C.CC(C)(C)C(c1ccc2ocnc2c1)C(C)(C)C.CC(C)(C)C(c1cccnc1)C(C)(C)C.Cc1csc(C(C(C)(C)C)C(C)(C)C)n1.Cc1csc(C(C(C)(C)C)C(C)(C)C)n1
InChIInChI=1S/C21H28.C16H23NO.C14H23N.2C13H23NS/c1-20(2,3)19(21(4,5)6)18-14-12-17(13-15-18)16-10-8-7-9-11-16;1-15(2,3)14(16(4,5)6)11-7-8-13-12(9-11)17-10-18-13;1-13(2,3)12(14(4,5)6)11-8-7-9-15-10-11;2*1-9-8-15-11(14-9)10(12(2,3)4)13(5,6)7/h7-15,19H,1-6H3;7-10,14H,1-6H3;7-10,12H,1-6H3;2*8,10H,1-7H3
InChIKeyPKPMBWMPRVCDCF-UHFFFAOYSA-N
MW1181.97 g/mol
LogP25.05
Rot. Bonds6

About bis(4-methyl-2-(2,2,4,4-tetramethylpentan-3-yl)-1,3-thiazole);1-phenyl-4-(2,2,4,4-tetramethylpentan-3-yl)benzene;5-(2,2,4,4-tetramethylpentan-3-yl)-1,3-benzoxazole;3-(2,2,4,4-tetramethylpentan-3-yl)pyridine

bis(4-methyl-2-(2,2,4,4-tetramethylpentan-3-yl)-1,3-thiazole);1-phenyl-4-(2,2,4,4-tetramethylpentan-3-yl)benzene;5-(2,2,4,4-tetramethylpentan-3-yl)-1,3-benzoxazole;3-(2,2,4,4-tetramethylpentan-3-yl)pyridine (PubChem CID 162303927) has the molecular formula C77H120N4OS2 and a molecular weight of 1181.97 g/mol. Its IUPAC name is bis(4-methyl-2-(2,2,4,4-tetramethylpentan-3-yl)-1,3-thiazole);1-phenyl-4-(2,2,4,4-tetramethylpentan-3-yl)benzene;5-(2,2,4,4-tetramethylpentan-3-yl)-1,3-benzoxazole;3-(2,2,4,4-tetramethylpentan-3-yl)pyridine.

Molecular Properties

Compound Namebis(4-methyl-2-(2,2,4,4-tetramethylpentan-3-yl)-1,3-thiazole);1-phenyl-4-(2,2,4,4-tetramethylpentan-3-yl)benzene;5-(2,2,4,4-tetramethylpentan-3-yl)-1,3-benzoxazole;3-(2,2,4,4-tetramethylpentan-3-yl)pyridine
PubChem CID162303927
Molecular FormulaC77H120N4OS2
Molecular Weight1181.97 g/mol
Exact Mass1180.89
IUPAC Namebis(4-methyl-2-(2,2,4,4-tetramethylpentan-3-yl)-1,3-thiazole);1-phenyl-4-(2,2,4,4-tetramethylpentan-3-yl)benzene;5-(2,2,4,4-tetramethylpentan-3-yl)-1,3-benzoxazole;3-(2,2,4,4-tetramethylpentan-3-yl)pyridine
SMILESCC(C)(C)C(c1ccc(-c2ccccc2)cc1)C(C)(C)C.CC(C)(C)C(c1ccc2ocnc2c1)C(C)(C)C.CC(C)(C)C(c1cccnc1)C(C)(C)C.Cc1csc(C(C(C)(C)C)C(C)(C)C)n1.Cc1csc(C(C(C)(C)C)C(C)(C)C)n1
InChIInChI=1S/C21H28.C16H23NO.C14H23N.2C13H23NS/c1-20(2,3)19(21(4,5)6)18-14-12-17(13-15-18)16-10-8-7-9-11-16;1-15(2,3)14(16(4,5)6)11-7-8-13-12(9-11)17-10-18-13;1-13(2,3)12(14(4,5)6)11-8-7-9-15-10-11;2*1-9-8-15-11(14-9)10(12(2,3)4)13(5,6)7/h7-15,19H,1-6H3;7-10,14H,1-6H3;7-10,12H,1-6H3;2*8,10H,1-7H3
InChIKeyPKPMBWMPRVCDCF-UHFFFAOYSA-N
XLogP25.05
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001181.97
LogP ≤ 525.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze bis(4-methyl-2-(2,2,4,4-tetramethylpentan-3-yl)-1,3-thiazole);1-phenyl-4-(2,2,4,4-tetramethylpentan-3-yl)benzene;5-(2,2,4,4-tetramethylpentan-3-yl)-1,3-benzoxazole;3-(2,2,4,4-tetramethylpentan-3-yl)pyridine with MolForge

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Related Compounds

N-[2-[[2-[4-(1,3-benzoxazol-5-yl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-5-yl]methylamino]ethyl]acetamide
CID 164617913
2-[(4-Methoxyphenyl)-(3-pyridyl)methyl]sulfanyl-1,3-benzoxazole
CID 71502974
5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665291
5-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665350
Methane;1-methyl-4-(2,2,4,4-tetramethylpentan-3-yl)benzene;tetrakis(5-methyl-2-(2,2,4,4-tetramethylpentan-3-yl)pyridine);5-methyl-2-(2,2,4,4-tetramethylpentan-3-yl)quinoline;tris(4-methyl-2-(2,2,4,4-tetramethylpentan-3-yl)-1,3-thiazole);1-phenyl-4-(2,2,4,4-tetramethylpentan-3-yl)benzene;5-(2,2,4,4-tetramethylpentan-3-yl)-1,3-benzoxazole;3-(2,2,4,4-tetramethylpentan-3-yl)pyridine;1-(2,2,4,4-tetramethylpentan-3-yl)-2-(trifluoromethyl)benzene
CID 162270588
Tris(1-methyl-4-(2,2,4,4-tetramethylpentan-3-yl)benzene);tris(5-methyl-2-(2,2,4,4-tetramethylpentan-3-yl)pyridine);5-methyl-2-(2,2,4,4-tetramethylpentan-3-yl)quinoline;tris(4-methyl-2-(2,2,4,4-tetramethylpentan-3-yl)-1,3-thiazole);1-phenyl-4-(2,2,4,4-tetramethylpentan-3-yl)benzene;5-(2,2,4,4-tetramethylpentan-3-yl)-1,3-benzoxazole;3-(2,2,4,4-tetramethylpentan-3-yl)pyridine;1-(2,2,4,4-tetramethylpentan-3-yl)-2-(trifluoromethyl)benzene;2-(2,2,4,4-tetramethylpentan-3-yl)-5-(trifluoromethyl)pyridine
CID 162303924
5-[7-(4-Tert-butylnaphthalen-2-yl)-2-propan-2-ylthieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole
CID 156665292
5-[7-(4-Tert-butylnaphthalen-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole
CID 156665351
6-[7-(4-Tert-butylnaphthalen-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole
CID 156665402
2-[5-[5-[6-(1,3-Benzoxazol-2-yl)-2-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzoxazole
CID 23432459
2-[5-[5-[6-(1,3-Benzoxazol-2-yl)-3-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzoxazole
CID 23432476
2-(6'-(Benzo[d]thiazol-2-yl)-3,3'-bipyridin-6-yl)benzo[d]oxazole
CID 56943829

Frequently Asked Questions

What is the IUPAC name of bis(4-methyl-2-(2,2,4,4-tetramethylpentan-3-yl)-1,3-thiazole);1-phenyl-4-(2,2,4,4-tetramethylpentan-3-yl)benzene;5-(2,2,4,4-tetramethylpentan-3-yl)-1,3-benzoxazole;3-(2,2,4,4-tetramethylpentan-3-yl)pyridine?
The IUPAC name of bis(4-methyl-2-(2,2,4,4-tetramethylpentan-3-yl)-1,3-thiazole);1-phenyl-4-(2,2,4,4-tetramethylpentan-3-yl)benzene;5-(2,2,4,4-tetramethylpentan-3-yl)-1,3-benzoxazole;3-(2,2,4,4-tetramethylpentan-3-yl)pyridine (CID 162303927) is bis(4-methyl-2-(2,2,4,4-tetramethylpentan-3-yl)-1,3-thiazole);1-phenyl-4-(2,2,4,4-tetramethylpentan-3-yl)benzene;5-(2,2,4,4-tetramethylpentan-3-yl)-1,3-benzoxazole;3-(2,2,4,4-tetramethylpentan-3-yl)pyridine.
What is the SMILES notation for bis(4-methyl-2-(2,2,4,4-tetramethylpentan-3-yl)-1,3-thiazole);1-phenyl-4-(2,2,4,4-tetramethylpentan-3-yl)benzene;5-(2,2,4,4-tetramethylpentan-3-yl)-1,3-benzoxazole;3-(2,2,4,4-tetramethylpentan-3-yl)pyridine?
The canonical SMILES for bis(4-methyl-2-(2,2,4,4-tetramethylpentan-3-yl)-1,3-thiazole);1-phenyl-4-(2,2,4,4-tetramethylpentan-3-yl)benzene;5-(2,2,4,4-tetramethylpentan-3-yl)-1,3-benzoxazole;3-(2,2,4,4-tetramethylpentan-3-yl)pyridine is CC(C)(C)C(c1ccc(-c2ccccc2)cc1)C(C)(C)C.CC(C)(C)C(c1ccc2ocnc2c1)C(C)(C)C.CC(C)(C)C(c1cccnc1)C(C)(C)C.Cc1csc(C(C(C)(C)C)C(C)(C)C)n1.Cc1csc(C(C(C)(C)C)C(C)(C)C)n1.
What is the InChIKey of bis(4-methyl-2-(2,2,4,4-tetramethylpentan-3-yl)-1,3-thiazole);1-phenyl-4-(2,2,4,4-tetramethylpentan-3-yl)benzene;5-(2,2,4,4-tetramethylpentan-3-yl)-1,3-benzoxazole;3-(2,2,4,4-tetramethylpentan-3-yl)pyridine?
The InChIKey is PKPMBWMPRVCDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28.C16H23NO.C14H23N.2C13H23NS/c1-20(2,3)19(21(4,5)6)18-14-12-17(13-15-18)16-10-8-7-9-11-16;1-15(2,3)14(16(4,5)6)11-7-8-13-12(9-11)17-10-18-13;1-13(2,3)12(14(4,5)6)11-8-7-9-15-10-11;2*1-9-8-15-11(14-9)10(12(2,3)4)13(5,6)7/h7-15,19H,1-6H3;7-10,14H,1-6H3;7-10,12H,1-6H3;2*8,10H,1-7H3.
What are the key properties of bis(4-methyl-2-(2,2,4,4-tetramethylpentan-3-yl)-1,3-thiazole);1-phenyl-4-(2,2,4,4-tetramethylpentan-3-yl)benzene;5-(2,2,4,4-tetramethylpentan-3-yl)-1,3-benzoxazole;3-(2,2,4,4-tetramethylpentan-3-yl)pyridine?
bis(4-methyl-2-(2,2,4,4-tetramethylpentan-3-yl)-1,3-thiazole);1-phenyl-4-(2,2,4,4-tetramethylpentan-3-yl)benzene;5-(2,2,4,4-tetramethylpentan-3-yl)-1,3-benzoxazole;3-(2,2,4,4-tetramethylpentan-3-yl)pyridine has a molecular weight of 1181.97 g/mol, XLogP of 25.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methyl-2-(2,2,4,4-tetramethylpentan-3-yl)-1,3-thiazole);1-phenyl-4-(2,2,4,4-tetramethylpentan-3-yl)benzene;5-(2,2,4,4-tetramethylpentan-3-yl)-1,3-benzoxazole;3-(2,2,4,4-tetramethylpentan-3-yl)pyridine is sourced from PubChem (CID 162303927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).