2,2,4,9,9,10,10-heptamethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene

C22H28 — CID 177102350

IUPAC2,2,4,9,9,10,10-heptamethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
SMILESCc1cccc2c1C(C)(C)c1ccccc1C(C)(C)C2(C)C
InChIInChI=1S/C22H28/c1-15-11-10-14-18-19(15)20(2,3)16-12-8-9-13-17(16)21(4,5)22(18,6)7/h8-14H,1-7H3
InChIKeyXPBCKIQRHAYFCP-UHFFFAOYSA-N
MW292.47 g/mol
LogP5.89
Rot. Bonds

About 2,2,4,9,9,10,10-heptamethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene

2,2,4,9,9,10,10-heptamethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene (PubChem CID 177102350) has the molecular formula C22H28 and a molecular weight of 292.47 g/mol. Its IUPAC name is 2,2,4,9,9,10,10-heptamethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene.

Molecular Properties

Compound Name2,2,4,9,9,10,10-heptamethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
PubChem CID177102350
Molecular FormulaC22H28
Molecular Weight292.47 g/mol
Exact Mass292.22
IUPAC Name2,2,4,9,9,10,10-heptamethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
SMILESCc1cccc2c1C(C)(C)c1ccccc1C(C)(C)C2(C)C
InChIInChI=1S/C22H28/c1-15-11-10-14-18-19(15)20(2,3)16-12-8-9-13-17(16)21(4,5)22(18,6)7/h8-14H,1-7H3
InChIKeyXPBCKIQRHAYFCP-UHFFFAOYSA-N
XLogP5.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.47
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4',9,9-trimethylspiro[anthracene-10,9'-fluorene]
CID 142504465
1,9-dimethylfluorene-9-carbaldehyde
CID 173198715
(1S)-1,2,2,3,3,4-hexamethylinden-1-ol
CID 141477428
ethane;4,9,9-trimethylfluorene
CID 123917181
2,9,9-trimethyl-1-(2-methylphenyl)fluorene
CID 145007121
1,1,1',1',4,4'-hexamethyl-3,3'-spirobi[2H-indene]
CID 157166013
CID 140853125
CID 140853125
4-[4-(9,9-dimethylfluoren-4-yl)-2,5-dimethylphenyl]-9,9-dimethylfluorene
CID 58986977
1-methyl-2-(2,5,9,9-tetramethylfluoren-1-yl)pyridin-1-ium
CID 159863789
4'-methyl-9,9'-spirobi[fluorene]
CID 91359179
1,1-difluoro-3,3,4-trimethyl-2H-indene
CID 170185955
1,2-xylene
CID 173422016

Frequently Asked Questions

What is the IUPAC name of 2,2,4,9,9,10,10-heptamethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
The IUPAC name of 2,2,4,9,9,10,10-heptamethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene (CID 177102350) is 2,2,4,9,9,10,10-heptamethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene.
What is the SMILES notation for 2,2,4,9,9,10,10-heptamethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
The canonical SMILES for 2,2,4,9,9,10,10-heptamethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene is Cc1cccc2c1C(C)(C)c1ccccc1C(C)(C)C2(C)C.
What is the InChIKey of 2,2,4,9,9,10,10-heptamethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
The InChIKey is XPBCKIQRHAYFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28/c1-15-11-10-14-18-19(15)20(2,3)16-12-8-9-13-17(16)21(4,5)22(18,6)7/h8-14H,1-7H3.
What are the key properties of 2,2,4,9,9,10,10-heptamethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
2,2,4,9,9,10,10-heptamethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene has a molecular weight of 292.47 g/mol, XLogP of 5.89, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,9,9,10,10-heptamethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene is sourced from PubChem (CID 177102350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).