1-tert-butyl-4-(3-methyl-7,7-diphenyldec-9-yn-5-yl)benzene

C33H40 — CID 161058351

IUPAC1-tert-butyl-4-(3-methyl-7,7-diphenyldec-9-yn-5-yl)benzene
SMILESC#CCC(CC(CC(C)CC)c1ccc(C(C)(C)C)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H40/c1-7-23-33(30-15-11-9-12-16-30,31-17-13-10-14-18-31)25-28(24-26(3)8-2)27-19-21-29(22-20-27)32(4,5)6/h1,9-22,26,28H,8,23-25H2,2-6H3
InChIKeyUDBCCFODIWRTDF-UHFFFAOYSA-N
MW436.68 g/mol
LogP8.90
Rot. Bonds9

About 1-tert-butyl-4-(3-methyl-7,7-diphenyldec-9-yn-5-yl)benzene

1-tert-butyl-4-(3-methyl-7,7-diphenyldec-9-yn-5-yl)benzene (PubChem CID 161058351) has the molecular formula C33H40 and a molecular weight of 436.68 g/mol. Its IUPAC name is 1-tert-butyl-4-(3-methyl-7,7-diphenyldec-9-yn-5-yl)benzene.

Molecular Properties

Compound Name1-tert-butyl-4-(3-methyl-7,7-diphenyldec-9-yn-5-yl)benzene
PubChem CID161058351
Molecular FormulaC33H40
Molecular Weight436.68 g/mol
Exact Mass436.31
IUPAC Name1-tert-butyl-4-(3-methyl-7,7-diphenyldec-9-yn-5-yl)benzene
SMILESC#CCC(CC(CC(C)CC)c1ccc(C(C)(C)C)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H40/c1-7-23-33(30-15-11-9-12-16-30,31-17-13-10-14-18-31)25-28(24-26(3)8-2)27-19-21-29(22-20-27)32(4,5)6/h1,9-22,26,28H,8,23-25H2,2-6H3
InChIKeyUDBCCFODIWRTDF-UHFFFAOYSA-N
XLogP8.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3-methyl-7,7-diphenyldec-9-yn-5-yl)benzene
CID 158429198
4-[4,6,8-tris(4-cyanophenyl)-14-methyl-10,10,12-triphenylhexadecan-2-yl]benzonitrile
CID 166056719
1-(4-tert-butylphenyl)-3-methylpentan-1-amine
CID 114874175
ethane;methane;5-methylheptan-3-ylbenzene
CID 168921698
1-tert-butyl-4-pentan-3-ylbenzene;ethane;yttrium
CID 178166385
methyl 4-[4-(3-hydroxypropyl)phenyl]-2,8-dimethyl-4,6-diphenyldecanoate
CID 176587316
5-O-butyl 1-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate
CID 158276501
1-tert-butyl-4-hept-1-yn-4-ylbenzene
CID 83928759
4-methyl-2-phenyl-N-propan-2-ylhexan-1-amine
CID 65430791
methyl 4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-2,8-dimethyl-4,6-diphenyldecanoate
CID 176587327
3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-7-methyl-3,5-diphenylnonan-1-ol
CID 122498783
tert-butylbenzene;3-ethyl-2-methylpentane
CID 177346689

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(3-methyl-7,7-diphenyldec-9-yn-5-yl)benzene?
The IUPAC name of 1-tert-butyl-4-(3-methyl-7,7-diphenyldec-9-yn-5-yl)benzene (CID 161058351) is 1-tert-butyl-4-(3-methyl-7,7-diphenyldec-9-yn-5-yl)benzene.
What is the SMILES notation for 1-tert-butyl-4-(3-methyl-7,7-diphenyldec-9-yn-5-yl)benzene?
The canonical SMILES for 1-tert-butyl-4-(3-methyl-7,7-diphenyldec-9-yn-5-yl)benzene is C#CCC(CC(CC(C)CC)c1ccc(C(C)(C)C)cc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-tert-butyl-4-(3-methyl-7,7-diphenyldec-9-yn-5-yl)benzene?
The InChIKey is UDBCCFODIWRTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40/c1-7-23-33(30-15-11-9-12-16-30,31-17-13-10-14-18-31)25-28(24-26(3)8-2)27-19-21-29(22-20-27)32(4,5)6/h1,9-22,26,28H,8,23-25H2,2-6H3.
What are the key properties of 1-tert-butyl-4-(3-methyl-7,7-diphenyldec-9-yn-5-yl)benzene?
1-tert-butyl-4-(3-methyl-7,7-diphenyldec-9-yn-5-yl)benzene has a molecular weight of 436.68 g/mol, XLogP of 8.90, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(3-methyl-7,7-diphenyldec-9-yn-5-yl)benzene is sourced from PubChem (CID 161058351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).