2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene;2-butyl-5-tert-butyl-1-(1-iodoethenyl)-3-methylbenzene;2-butyl-5-tert-butyl-1-[(E)-1-iodoprop-1-en-2-yl]-3-methylbenzene;2-butyl-5-tert-butyl-1-methyl-3-(5-methylhepta-1,3,5-trien-2-yl)benzene;7-(2-butyl-5-tert-butyl-3-methylphenyl)octa-2,4,6-trien-3-ylphosphane;bis(3-methylhexa-2,4-diene)

C112H169I2P — CID 159568185

IUPAC2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene;2-butyl-5-tert-butyl-1-(1-iodoethenyl)-3-methylbenzene;2-butyl-5-tert-butyl-1-[(E)-1-iodoprop-1-en-2-yl]-3-methylbenzene;2-butyl-5-tert-butyl-1-methyl-3-(5-methylhepta-1,3,5-trien-2-yl)benzene;7-(2-butyl-5-tert-butyl-3-methylphenyl)octa-2,4,6-trien-3-ylphosphane;bis(3-methylhexa-2,4-diene)
SMILESC#Cc1cc(C(C)(C)C)cc(C)c1CCCC.C=C(C=CC(C)=CC)c1cc(C(C)(C)C)cc(C)c1CCCC.C=C(I)c1cc(C(C)(C)C)cc(C)c1CCCC.CC=C(P)C=CC=C(C)c1cc(C(C)(C)C)cc(C)c1CCCC.CC=CC(C)=CC.CC=CC(C)=CC.CCCCc1c(C)cc(C(C)(C)C)cc1/C(C)=C/I
InChIInChI=1S/C23H35P.C23H34.C18H27I.C17H25I.C17H24.2C7H12/c1-8-10-14-21-18(4)15-19(23(5,6)7)16-22(21)17(3)12-11-13-20(24)9-2;1-9-11-12-21-19(5)15-20(23(6,7)8)16-22(21)18(4)14-13-17(3)10-2;1-7-8-9-16-13(2)10-15(18(4,5)6)11-17(16)14(3)12-19;1-7-8-9-15-12(2)10-14(17(4,5)6)11-16(15)13(3)18;1-7-9-10-16-13(3)11-15(17(4,5)6)12-14(16)8-2;2*1-4-6-7(3)5-2/h9,11-13,15-16H,8,10,14,24H2,1-7H3;10,13-16H,4,9,11-12H2,1-3,5-8H3;10-12H,7-9H2,1-6H3;10-11H,3,7-9H2,1-2,4-6H3;2,11-12H,7,9-10H2,1,3-6H3;2*4-6H,1-3H3/b;;14-12+;;;;
InChIKeyXEEFQEYIALPPKB-YZZTYWFDSA-N
MW1800.37 g/mol
LogP36.69
Rot. Bonds25

About 2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene;2-butyl-5-tert-butyl-1-(1-iodoethenyl)-3-methylbenzene;2-butyl-5-tert-butyl-1-[(E)-1-iodoprop-1-en-2-yl]-3-methylbenzene;2-butyl-5-tert-butyl-1-methyl-3-(5-methylhepta-1,3,5-trien-2-yl)benzene;7-(2-butyl-5-tert-butyl-3-methylphenyl)octa-2,4,6-trien-3-ylphosphane;bis(3-methylhexa-2,4-diene)

2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene;2-butyl-5-tert-butyl-1-(1-iodoethenyl)-3-methylbenzene;2-butyl-5-tert-butyl-1-[(E)-1-iodoprop-1-en-2-yl]-3-methylbenzene;2-butyl-5-tert-butyl-1-methyl-3-(5-methylhepta-1,3,5-trien-2-yl)benzene;7-(2-butyl-5-tert-butyl-3-methylphenyl)octa-2,4,6-trien-3-ylphosphane;bis(3-methylhexa-2,4-diene) (PubChem CID 159568185) has the molecular formula C112H169I2P and a molecular weight of 1800.37 g/mol. Its IUPAC name is 2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene;2-butyl-5-tert-butyl-1-(1-iodoethenyl)-3-methylbenzene;2-butyl-5-tert-butyl-1-[(E)-1-iodoprop-1-en-2-yl]-3-methylbenzene;2-butyl-5-tert-butyl-1-methyl-3-(5-methylhepta-1,3,5-trien-2-yl)benzene;7-(2-butyl-5-tert-butyl-3-methylphenyl)octa-2,4,6-trien-3-ylphosphane;bis(3-methylhexa-2,4-diene).

Molecular Properties

Compound Name2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene;2-butyl-5-tert-butyl-1-(1-iodoethenyl)-3-methylbenzene;2-butyl-5-tert-butyl-1-[(E)-1-iodoprop-1-en-2-yl]-3-methylbenzene;2-butyl-5-tert-butyl-1-methyl-3-(5-methylhepta-1,3,5-trien-2-yl)benzene;7-(2-butyl-5-tert-butyl-3-methylphenyl)octa-2,4,6-trien-3-ylphosphane;bis(3-methylhexa-2,4-diene)
PubChem CID159568185
Molecular FormulaC112H169I2P
Molecular Weight1800.37 g/mol
Exact Mass1799.11
IUPAC Name2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene;2-butyl-5-tert-butyl-1-(1-iodoethenyl)-3-methylbenzene;2-butyl-5-tert-butyl-1-[(E)-1-iodoprop-1-en-2-yl]-3-methylbenzene;2-butyl-5-tert-butyl-1-methyl-3-(5-methylhepta-1,3,5-trien-2-yl)benzene;7-(2-butyl-5-tert-butyl-3-methylphenyl)octa-2,4,6-trien-3-ylphosphane;bis(3-methylhexa-2,4-diene)
SMILESC#Cc1cc(C(C)(C)C)cc(C)c1CCCC.C=C(C=CC(C)=CC)c1cc(C(C)(C)C)cc(C)c1CCCC.C=C(I)c1cc(C(C)(C)C)cc(C)c1CCCC.CC=C(P)C=CC=C(C)c1cc(C(C)(C)C)cc(C)c1CCCC.CC=CC(C)=CC.CC=CC(C)=CC.CCCCc1c(C)cc(C(C)(C)C)cc1/C(C)=C/I
InChIInChI=1S/C23H35P.C23H34.C18H27I.C17H25I.C17H24.2C7H12/c1-8-10-14-21-18(4)15-19(23(5,6)7)16-22(21)17(3)12-11-13-20(24)9-2;1-9-11-12-21-19(5)15-20(23(6,7)8)16-22(21)18(4)14-13-17(3)10-2;1-7-8-9-16-13(2)10-15(18(4,5)6)11-17(16)14(3)12-19;1-7-8-9-15-12(2)10-14(17(4,5)6)11-16(15)13(3)18;1-7-9-10-16-13(3)11-15(17(4,5)6)12-14(16)8-2;2*1-4-6-7(3)5-2/h9,11-13,15-16H,8,10,14,24H2,1-7H3;10,13-16H,4,9,11-12H2,1-3,5-8H3;10-12H,7-9H2,1-6H3;10-11H,3,7-9H2,1-2,4-6H3;2,11-12H,7,9-10H2,1,3-6H3;2*4-6H,1-3H3/b;;14-12+;;;;
InChIKeyXEEFQEYIALPPKB-YZZTYWFDSA-N
XLogP36.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds25
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001800.37
LogP ≤ 536.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene;2-butyl-5-tert-butyl-1-(1-iodoethenyl)-3-methylbenzene;2-butyl-5-tert-butyl-1-[(E)-1-iodoprop-1-en-2-yl]-3-methylbenzene;2-butyl-5-tert-butyl-1-methyl-3-(5-methylhepta-1,3,5-trien-2-yl)benzene;7-(2-butyl-5-tert-butyl-3-methylphenyl)octa-2,4,6-trien-3-ylphosphane;bis(3-methylhexa-2,4-diene) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene
CID 90744569
(2E,4E,6E)-7-(3,5-ditert-butyl-2-pentoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 10432631
7-(3,5-ditert-butyl-2-octoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 85060850
1-butyl-2-[(3Z)-penta-1,3-dien-2-yl]benzene
CID 144862255
ethyl (2E,4E,6E)-7-(3,5-ditert-butyl-2-ethoxyphenyl)-3-methylocta-2,4,6-trienoate
CID 87625420
(3E,5Z)-2,5-dimethylhepta-1,3,5-triene;3,3-dimethylhexane;ethane
CID 171811012
1-(4-tert-butyl-2,6-dimethylphenyl)-3-methylbut-3-en-2-amine
CID 79189836
7-(2-butoxy-3-tert-butyl-5-ethylphenyl)-3-methylocta-2,4,6-trienoic acid
CID 85074545
1-tert-butyl-3-[(4-tert-butylphenyl)methoxy]-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene
CID 59926363
(E)-5-(4-tert-butyl-2,6-dimethylphenyl)pent-2-enoic acid
CID 116865934
(2E,4E,6E)-7-(3,5-ditert-butyl-4-undecoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 24785449
1-methyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]-2-propylbenzene
CID 144613405

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene;2-butyl-5-tert-butyl-1-(1-iodoethenyl)-3-methylbenzene;2-butyl-5-tert-butyl-1-[(E)-1-iodoprop-1-en-2-yl]-3-methylbenzene;2-butyl-5-tert-butyl-1-methyl-3-(5-methylhepta-1,3,5-trien-2-yl)benzene;7-(2-butyl-5-tert-butyl-3-methylphenyl)octa-2,4,6-trien-3-ylphosphane;bis(3-methylhexa-2,4-diene)?
The IUPAC name of 2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene;2-butyl-5-tert-butyl-1-(1-iodoethenyl)-3-methylbenzene;2-butyl-5-tert-butyl-1-[(E)-1-iodoprop-1-en-2-yl]-3-methylbenzene;2-butyl-5-tert-butyl-1-methyl-3-(5-methylhepta-1,3,5-trien-2-yl)benzene;7-(2-butyl-5-tert-butyl-3-methylphenyl)octa-2,4,6-trien-3-ylphosphane;bis(3-methylhexa-2,4-diene) (CID 159568185) is 2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene;2-butyl-5-tert-butyl-1-(1-iodoethenyl)-3-methylbenzene;2-butyl-5-tert-butyl-1-[(E)-1-iodoprop-1-en-2-yl]-3-methylbenzene;2-butyl-5-tert-butyl-1-methyl-3-(5-methylhepta-1,3,5-trien-2-yl)benzene;7-(2-butyl-5-tert-butyl-3-methylphenyl)octa-2,4,6-trien-3-ylphosphane;bis(3-methylhexa-2,4-diene).
What is the SMILES notation for 2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene;2-butyl-5-tert-butyl-1-(1-iodoethenyl)-3-methylbenzene;2-butyl-5-tert-butyl-1-[(E)-1-iodoprop-1-en-2-yl]-3-methylbenzene;2-butyl-5-tert-butyl-1-methyl-3-(5-methylhepta-1,3,5-trien-2-yl)benzene;7-(2-butyl-5-tert-butyl-3-methylphenyl)octa-2,4,6-trien-3-ylphosphane;bis(3-methylhexa-2,4-diene)?
The canonical SMILES for 2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene;2-butyl-5-tert-butyl-1-(1-iodoethenyl)-3-methylbenzene;2-butyl-5-tert-butyl-1-[(E)-1-iodoprop-1-en-2-yl]-3-methylbenzene;2-butyl-5-tert-butyl-1-methyl-3-(5-methylhepta-1,3,5-trien-2-yl)benzene;7-(2-butyl-5-tert-butyl-3-methylphenyl)octa-2,4,6-trien-3-ylphosphane;bis(3-methylhexa-2,4-diene) is C#Cc1cc(C(C)(C)C)cc(C)c1CCCC.C=C(C=CC(C)=CC)c1cc(C(C)(C)C)cc(C)c1CCCC.C=C(I)c1cc(C(C)(C)C)cc(C)c1CCCC.CC=C(P)C=CC=C(C)c1cc(C(C)(C)C)cc(C)c1CCCC.CC=CC(C)=CC.CC=CC(C)=CC.CCCCc1c(C)cc(C(C)(C)C)cc1/C(C)=C/I.
What is the InChIKey of 2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene;2-butyl-5-tert-butyl-1-(1-iodoethenyl)-3-methylbenzene;2-butyl-5-tert-butyl-1-[(E)-1-iodoprop-1-en-2-yl]-3-methylbenzene;2-butyl-5-tert-butyl-1-methyl-3-(5-methylhepta-1,3,5-trien-2-yl)benzene;7-(2-butyl-5-tert-butyl-3-methylphenyl)octa-2,4,6-trien-3-ylphosphane;bis(3-methylhexa-2,4-diene)?
The InChIKey is XEEFQEYIALPPKB-YZZTYWFDSA-N. The full InChI is InChI=1S/C23H35P.C23H34.C18H27I.C17H25I.C17H24.2C7H12/c1-8-10-14-21-18(4)15-19(23(5,6)7)16-22(21)17(3)12-11-13-20(24)9-2;1-9-11-12-21-19(5)15-20(23(6,7)8)16-22(21)18(4)14-13-17(3)10-2;1-7-8-9-16-13(2)10-15(18(4,5)6)11-17(16)14(3)12-19;1-7-8-9-15-12(2)10-14(17(4,5)6)11-16(15)13(3)18;1-7-9-10-16-13(3)11-15(17(4,5)6)12-14(16)8-2;2*1-4-6-7(3)5-2/h9,11-13,15-16H,8,10,14,24H2,1-7H3;10,13-16H,4,9,11-12H2,1-3,5-8H3;10-12H,7-9H2,1-6H3;10-11H,3,7-9H2,1-2,4-6H3;2,11-12H,7,9-10H2,1,3-6H3;2*4-6H,1-3H3/b;;14-12+;;;;.
What are the key properties of 2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene;2-butyl-5-tert-butyl-1-(1-iodoethenyl)-3-methylbenzene;2-butyl-5-tert-butyl-1-[(E)-1-iodoprop-1-en-2-yl]-3-methylbenzene;2-butyl-5-tert-butyl-1-methyl-3-(5-methylhepta-1,3,5-trien-2-yl)benzene;7-(2-butyl-5-tert-butyl-3-methylphenyl)octa-2,4,6-trien-3-ylphosphane;bis(3-methylhexa-2,4-diene)?
2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene;2-butyl-5-tert-butyl-1-(1-iodoethenyl)-3-methylbenzene;2-butyl-5-tert-butyl-1-[(E)-1-iodoprop-1-en-2-yl]-3-methylbenzene;2-butyl-5-tert-butyl-1-methyl-3-(5-methylhepta-1,3,5-trien-2-yl)benzene;7-(2-butyl-5-tert-butyl-3-methylphenyl)octa-2,4,6-trien-3-ylphosphane;bis(3-methylhexa-2,4-diene) has a molecular weight of 1800.37 g/mol, XLogP of 36.69, 25 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene;2-butyl-5-tert-butyl-1-(1-iodoethenyl)-3-methylbenzene;2-butyl-5-tert-butyl-1-[(E)-1-iodoprop-1-en-2-yl]-3-methylbenzene;2-butyl-5-tert-butyl-1-methyl-3-(5-methylhepta-1,3,5-trien-2-yl)benzene;7-(2-butyl-5-tert-butyl-3-methylphenyl)octa-2,4,6-trien-3-ylphosphane;bis(3-methylhexa-2,4-diene) is sourced from PubChem (CID 159568185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).