6-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne

C20H20 — CID 140802807

IUPAC6-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne
SMILESCC(C)(C)c1ccc2c(c1)C#Cc1ccccc1CC2
InChIInChI=1S/C20H20/c1-20(2,3)19-13-12-17-9-8-15-6-4-5-7-16(15)10-11-18(17)14-19/h4-7,12-14H,8-9H2,1-3H3
InChIKeyMREANILNRYCFBC-UHFFFAOYSA-N
MW260.38 g/mol
LogP4.48
Rot. Bonds

About 6-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne

6-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne (PubChem CID 140802807) has the molecular formula C20H20 and a molecular weight of 260.38 g/mol. Its IUPAC name is 6-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne.

Molecular Properties

Compound Name6-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne
PubChem CID140802807
Molecular FormulaC20H20
Molecular Weight260.38 g/mol
Exact Mass260.16
IUPAC Name6-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne
SMILESCC(C)(C)c1ccc2c(c1)C#Cc1ccccc1CC2
InChIInChI=1S/C20H20/c1-20(2,3)19-13-12-17-9-8-15-6-4-5-7-16(15)10-11-18(17)14-19/h4-7,12-14H,8-9H2,1-3H3
InChIKeyMREANILNRYCFBC-UHFFFAOYSA-N
XLogP4.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne 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

8-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne
CID 140802813
3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 15438926
6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yne
CID 122384943
5-azatricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne;ethane;methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-2-yne
CID 167628220
5-tert-butyl-2,3-dihydro-1H-indene
CID 15271758
15,35-ditert-butyl-7,11,23,27,39,43-hexaoxaheptacyclo[26.17.0.04,22.06,20.012,17.030,44.033,38]pentatetraconta-1(28),4(22),5,12(17),13,15,20,29,33(38),34,36,44-dodecaen-2,18,31-triyne
CID 102329639
3-tert-butylspiro[9H-anthracene-10,9'-fluorene]
CID 175918743
2-tert-butyl-9H-xanthene
CID 20815655
5-tert-butyl-2-methyl-1H-indene
CID 18314754
2,10-ditert-butyltetraphenylene
CID 159208403
5,6-bis(3-tert-butylphenyl)-1,2-dihydroacenaphthylene
CID 101102131
2,2-dimethylpropane;2-(2,2-dimethylpropyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne
CID 167663934

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne?
The IUPAC name of 6-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne (CID 140802807) is 6-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne.
What is the SMILES notation for 6-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne?
The canonical SMILES for 6-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne is CC(C)(C)c1ccc2c(c1)C#Cc1ccccc1CC2.
What is the InChIKey of 6-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne?
The InChIKey is MREANILNRYCFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20/c1-20(2,3)19-13-12-17-9-8-15-6-4-5-7-16(15)10-11-18(17)14-19/h4-7,12-14H,8-9H2,1-3H3.
What are the key properties of 6-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne?
6-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne has a molecular weight of 260.38 g/mol, XLogP of 4.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne is sourced from PubChem (CID 140802807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).