ethane;2-methyl-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene

C27H32 — CID 91190227

IUPACethane;2-methyl-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene
SMILESCC.CC.Cc1ccc2c(c1)-c1cc3c(cc1CC2)-c1ccccc1CC3
InChIInChI=1S/C23H20.2C2H6/c1-15-6-7-17-9-11-19-13-22-18(14-23(19)21(17)12-15)10-8-16-4-2-3-5-20(16)22;2*1-2/h2-7,12-14H,8-11H2,1H3;2*1-2H3
InChIKeyDDQOBLPXSBJTBA-UHFFFAOYSA-N
MW356.55 g/mol
LogP7.58
Rot. Bonds

About ethane;2-methyl-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene

ethane;2-methyl-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene (PubChem CID 91190227) has the molecular formula C27H32 and a molecular weight of 356.55 g/mol. Its IUPAC name is ethane;2-methyl-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene.

Molecular Properties

Compound Nameethane;2-methyl-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene
PubChem CID91190227
Molecular FormulaC27H32
Molecular Weight356.55 g/mol
Exact Mass356.25
IUPAC Nameethane;2-methyl-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene
SMILESCC.CC.Cc1ccc2c(c1)-c1cc3c(cc1CC2)-c1ccccc1CC3
InChIInChI=1S/C23H20.2C2H6/c1-15-6-7-17-9-11-19-13-22-18(14-23(19)21(17)12-15)10-8-16-4-2-3-5-20(16)22;2*1-2/h2-7,12-14H,8-11H2,1H3;2*1-2H3
InChIKeyDDQOBLPXSBJTBA-UHFFFAOYSA-N
XLogP7.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene?
The IUPAC name of ethane;2-methyl-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene (CID 91190227) is ethane;2-methyl-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene.
What is the SMILES notation for ethane;2-methyl-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene?
The canonical SMILES for ethane;2-methyl-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene is CC.CC.Cc1ccc2c(c1)-c1cc3c(cc1CC2)-c1ccccc1CC3.
What is the InChIKey of ethane;2-methyl-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene?
The InChIKey is DDQOBLPXSBJTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20.2C2H6/c1-15-6-7-17-9-11-19-13-22-18(14-23(19)21(17)12-15)10-8-16-4-2-3-5-20(16)22;2*1-2/h2-7,12-14H,8-11H2,1H3;2*1-2H3.
What are the key properties of ethane;2-methyl-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene?
ethane;2-methyl-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene has a molecular weight of 356.55 g/mol, XLogP of 7.58, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene is sourced from PubChem (CID 91190227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).