9-(5-methylcyclohexa-1,5-dien-1-yl)-1,9,10,10a-tetrahydrophenanthrene

C21H22 — CID 123504389

IUPAC9-(5-methylcyclohexa-1,5-dien-1-yl)-1,9,10,10a-tetrahydrophenanthrene
SMILESCC1=CC(C2CC3CC=CC=C3c3ccccc32)=CCC1
InChIInChI=1S/C21H22/c1-15-7-6-9-16(13-15)21-14-17-8-2-3-10-18(17)19-11-4-5-12-20(19)21/h2-5,9-13,17,21H,6-8,14H2,1H3
InChIKeyNHJRNHDQKPPLEZ-UHFFFAOYSA-N
MW274.41 g/mol
LogP5.80
Rot. Bonds1

About 9-(5-methylcyclohexa-1,5-dien-1-yl)-1,9,10,10a-tetrahydrophenanthrene

9-(5-methylcyclohexa-1,5-dien-1-yl)-1,9,10,10a-tetrahydrophenanthrene (PubChem CID 123504389) has the molecular formula C21H22 and a molecular weight of 274.41 g/mol. Its IUPAC name is 9-(5-methylcyclohexa-1,5-dien-1-yl)-1,9,10,10a-tetrahydrophenanthrene.

Molecular Properties

Compound Name9-(5-methylcyclohexa-1,5-dien-1-yl)-1,9,10,10a-tetrahydrophenanthrene
PubChem CID123504389
Molecular FormulaC21H22
Molecular Weight274.41 g/mol
Exact Mass274.17
IUPAC Name9-(5-methylcyclohexa-1,5-dien-1-yl)-1,9,10,10a-tetrahydrophenanthrene
SMILESCC1=CC(C2CC3CC=CC=C3c3ccccc32)=CCC1
InChIInChI=1S/C21H22/c1-15-7-6-9-16(13-15)21-14-17-8-2-3-10-18(17)19-11-4-5-12-20(19)21/h2-5,9-13,17,21H,6-8,14H2,1H3
InChIKeyNHJRNHDQKPPLEZ-UHFFFAOYSA-N
XLogP5.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.41
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,9,10,10a-tetrahydrophenanthren-9-amine
CID 70670077
1-cyclohexa-1,5-dien-1-yl-3,4-dimethyl-1,2-dihydronaphthalene
CID 91445468
10-bromo-1,12b-dihydrotriphenylene
CID 145063923
4,4a-dihydrothioxanthen-9-one
CID 71107851
5-amino-7-methyl-4a,7-dihydro-4H-benzo[d][1]benzazepin-6-one
CID 69497384
8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,11(15),12-pentaene;ethane
CID 90847264
3-methyl-7,7a-dihydro-1H-indene
CID 90996575
6-(4,4a,5,6-tetrahydronaphthalen-2-yl)-1,9,10,10a-tetrahydrophenanthrene
CID 123367160
1,2,3,6,6a,7-hexahydrochrysene
CID 174873535
4a,9-dihydro-4H-fluorene
CID 123273632
8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,11(15),12-pentaene;dimethylsilane;methane
CID 157326875
9-(4-methylphenyl)-1,10a-dihydrophenanthrene
CID 143963647

Frequently Asked Questions

What is the IUPAC name of 9-(5-methylcyclohexa-1,5-dien-1-yl)-1,9,10,10a-tetrahydrophenanthrene?
The IUPAC name of 9-(5-methylcyclohexa-1,5-dien-1-yl)-1,9,10,10a-tetrahydrophenanthrene (CID 123504389) is 9-(5-methylcyclohexa-1,5-dien-1-yl)-1,9,10,10a-tetrahydrophenanthrene.
What is the SMILES notation for 9-(5-methylcyclohexa-1,5-dien-1-yl)-1,9,10,10a-tetrahydrophenanthrene?
The canonical SMILES for 9-(5-methylcyclohexa-1,5-dien-1-yl)-1,9,10,10a-tetrahydrophenanthrene is CC1=CC(C2CC3CC=CC=C3c3ccccc32)=CCC1.
What is the InChIKey of 9-(5-methylcyclohexa-1,5-dien-1-yl)-1,9,10,10a-tetrahydrophenanthrene?
The InChIKey is NHJRNHDQKPPLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22/c1-15-7-6-9-16(13-15)21-14-17-8-2-3-10-18(17)19-11-4-5-12-20(19)21/h2-5,9-13,17,21H,6-8,14H2,1H3.
What are the key properties of 9-(5-methylcyclohexa-1,5-dien-1-yl)-1,9,10,10a-tetrahydrophenanthrene?
9-(5-methylcyclohexa-1,5-dien-1-yl)-1,9,10,10a-tetrahydrophenanthrene has a molecular weight of 274.41 g/mol, XLogP of 5.80, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-methylcyclohexa-1,5-dien-1-yl)-1,9,10,10a-tetrahydrophenanthrene is sourced from PubChem (CID 123504389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).