heptane;4-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]-2-(3-methylbutyl)phenol;hexan-1-amine;bis(hexane);2-(3-methylbutyl)-4-[2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]phenol

C77H129F6NO2 — CID 158311459

IUPACheptane;4-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]-2-(3-methylbutyl)phenol;hexan-1-amine;bis(hexane);2-(3-methylbutyl)-4-[2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]phenol
SMILESCCCCCC.CCCCCC.CCCCCCC.CCCCCCN.Cc1ccc(C(C)(C)c2ccc(O)c(CCC(C)C)c2)cc1CCC(C)C.Cc1ccc(C(c2ccc(O)c(CCC(C)C)c2)(C(F)(F)F)C(F)(F)F)cc1CCC(C)C
InChIInChI=1S/C26H32F6O.C26H38O.C7H16.C6H15N.2C6H14/c1-16(2)6-9-19-14-21(11-8-18(19)5)24(25(27,28)29,26(30,31)32)22-12-13-23(33)20(15-22)10-7-17(3)4;1-18(2)8-11-21-16-23(13-10-20(21)5)26(6,7)24-14-15-25(27)22(17-24)12-9-19(3)4;1-3-5-7-6-4-2;1-2-3-4-5-6-7;2*1-3-5-6-4-2/h8,11-17,33H,6-7,9-10H2,1-5H3;10,13-19,27H,8-9,11-12H2,1-7H3;3-7H2,1-2H3;2-7H2,1H3;2*3-6H2,1-2H3
InChIKeyGNSPBHYPQPWSNW-UHFFFAOYSA-N
MW1214.87 g/mol
LogP25.17
Rot. Bonds30

About heptane;4-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]-2-(3-methylbutyl)phenol;hexan-1-amine;bis(hexane);2-(3-methylbutyl)-4-[2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]phenol

heptane;4-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]-2-(3-methylbutyl)phenol;hexan-1-amine;bis(hexane);2-(3-methylbutyl)-4-[2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]phenol (PubChem CID 158311459) has the molecular formula C77H129F6NO2 and a molecular weight of 1214.87 g/mol. Its IUPAC name is heptane;4-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]-2-(3-methylbutyl)phenol;hexan-1-amine;bis(hexane);2-(3-methylbutyl)-4-[2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]phenol.

Molecular Properties

Compound Nameheptane;4-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]-2-(3-methylbutyl)phenol;hexan-1-amine;bis(hexane);2-(3-methylbutyl)-4-[2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]phenol
PubChem CID158311459
Molecular FormulaC77H129F6NO2
Molecular Weight1214.87 g/mol
Exact Mass1213.99
IUPAC Nameheptane;4-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]-2-(3-methylbutyl)phenol;hexan-1-amine;bis(hexane);2-(3-methylbutyl)-4-[2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]phenol
SMILESCCCCCC.CCCCCC.CCCCCCC.CCCCCCN.Cc1ccc(C(C)(C)c2ccc(O)c(CCC(C)C)c2)cc1CCC(C)C.Cc1ccc(C(c2ccc(O)c(CCC(C)C)c2)(C(F)(F)F)C(F)(F)F)cc1CCC(C)C
InChIInChI=1S/C26H32F6O.C26H38O.C7H16.C6H15N.2C6H14/c1-16(2)6-9-19-14-21(11-8-18(19)5)24(25(27,28)29,26(30,31)32)22-12-13-23(33)20(15-22)10-7-17(3)4;1-18(2)8-11-21-16-23(13-10-20(21)5)26(6,7)24-14-15-25(27)22(17-24)12-9-19(3)4;1-3-5-7-6-4-2;1-2-3-4-5-6-7;2*1-3-5-6-4-2/h8,11-17,33H,6-7,9-10H2,1-5H3;10,13-19,27H,8-9,11-12H2,1-7H3;3-7H2,1-2H3;2-7H2,1H3;2*3-6H2,1-2H3
InChIKeyGNSPBHYPQPWSNW-UHFFFAOYSA-N
XLogP25.17
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001214.87
LogP ≤ 525.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze heptane;4-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]-2-(3-methylbutyl)phenol;hexan-1-amine;bis(hexane);2-(3-methylbutyl)-4-[2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]phenol with MolForge

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Related Compounds

(4bS,8R,8aR)-8-(aminomethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
CID 71481619
2-[5-(2-Aminoethyl)naphthalen-1-yl]-5-(trifluoromethyl)phenol
CID 71574709
2-Tert-butyl-6-[3-tert-butyl-2-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]-4-[4-(trifluoromethyl)phenyl]phenol
CID 135063895
2-[2-[2-[1-[2-hydroxy-5-(trifluoromethyl)phenyl]-4,7-dimethyl-1H-inden-2-yl]ethyl]-4,7-dimethyl-1H-inden-1-yl]-4-(trifluoromethyl)phenol;zirconium
CID 22676288
2-[2-[2-[1-[2-hydroxy-5-(trifluoromethyl)phenyl]-5,6-dimethyl-1H-inden-2-yl]ethyl]-5,6-dimethyl-1H-inden-1-yl]-4-(trifluoromethyl)phenol;zirconium
CID 22676304
4-[1-(3,4-Dimethylphenyl)-1-[4-[2-(3-fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]-2-methylphenol
CID 58092044
4-[1-[4-[2-(3-Fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]-1-(2,3,4-trimethylphenyl)ethyl]-2,3-dimethylphenol
CID 58092047
4-[1-[4-[2-(3-Fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]-1-[4-hydroxy-3-(2-methylpropyl)phenyl]ethyl]-2-(2-methylpropyl)phenol
CID 68012429
4-[1-[4-[2-(3-Fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol
CID 68545496
2-Fluoro-6-methyl-4-[5-methyl-2-[tris(3-fluoro-4-hydroxy-5-methylphenyl)methyl]phenyl]phenol
CID 69745848
(4bS,8aR)-4b-(2-aminoethyl)-2-(difluoromethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-ol
CID 69931803
4-[(1R)-1-[4-[2-(3-fluoro-4-methylphenyl)propan-2-yl]phenyl]-1-(3-methylphenyl)ethyl]-2-methylphenol
CID 71021734

Frequently Asked Questions

What is the IUPAC name of heptane;4-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]-2-(3-methylbutyl)phenol;hexan-1-amine;bis(hexane);2-(3-methylbutyl)-4-[2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]phenol?
The IUPAC name of heptane;4-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]-2-(3-methylbutyl)phenol;hexan-1-amine;bis(hexane);2-(3-methylbutyl)-4-[2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]phenol (CID 158311459) is heptane;4-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]-2-(3-methylbutyl)phenol;hexan-1-amine;bis(hexane);2-(3-methylbutyl)-4-[2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]phenol.
What is the SMILES notation for heptane;4-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]-2-(3-methylbutyl)phenol;hexan-1-amine;bis(hexane);2-(3-methylbutyl)-4-[2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]phenol?
The canonical SMILES for heptane;4-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]-2-(3-methylbutyl)phenol;hexan-1-amine;bis(hexane);2-(3-methylbutyl)-4-[2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]phenol is CCCCCC.CCCCCC.CCCCCCC.CCCCCCN.Cc1ccc(C(C)(C)c2ccc(O)c(CCC(C)C)c2)cc1CCC(C)C.Cc1ccc(C(c2ccc(O)c(CCC(C)C)c2)(C(F)(F)F)C(F)(F)F)cc1CCC(C)C.
What is the InChIKey of heptane;4-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]-2-(3-methylbutyl)phenol;hexan-1-amine;bis(hexane);2-(3-methylbutyl)-4-[2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]phenol?
The InChIKey is GNSPBHYPQPWSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F6O.C26H38O.C7H16.C6H15N.2C6H14/c1-16(2)6-9-19-14-21(11-8-18(19)5)24(25(27,28)29,26(30,31)32)22-12-13-23(33)20(15-22)10-7-17(3)4;1-18(2)8-11-21-16-23(13-10-20(21)5)26(6,7)24-14-15-25(27)22(17-24)12-9-19(3)4;1-3-5-7-6-4-2;1-2-3-4-5-6-7;2*1-3-5-6-4-2/h8,11-17,33H,6-7,9-10H2,1-5H3;10,13-19,27H,8-9,11-12H2,1-7H3;3-7H2,1-2H3;2-7H2,1H3;2*3-6H2,1-2H3.
What are the key properties of heptane;4-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]-2-(3-methylbutyl)phenol;hexan-1-amine;bis(hexane);2-(3-methylbutyl)-4-[2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]phenol?
heptane;4-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]-2-(3-methylbutyl)phenol;hexan-1-amine;bis(hexane);2-(3-methylbutyl)-4-[2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]phenol has a molecular weight of 1214.87 g/mol, XLogP of 25.17, 30 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;4-[1,1,1,3,3,3-hexafluoro-2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]-2-(3-methylbutyl)phenol;hexan-1-amine;bis(hexane);2-(3-methylbutyl)-4-[2-[4-methyl-3-(3-methylbutyl)phenyl]propan-2-yl]phenol is sourced from PubChem (CID 158311459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).