3-methyl-1-[(3-methylphenanthren-1-yl)methyl]phenanthrene

C31H24 — CID 158013989

IUPAC3-methyl-1-[(3-methylphenanthren-1-yl)methyl]phenanthrene
SMILESCc1cc(Cc2cc(C)cc3c2ccc2ccccc23)c2ccc3ccccc3c2c1
InChIInChI=1S/C31H24/c1-20-15-24(28-13-11-22-7-3-5-9-26(22)30(28)17-20)19-25-16-21(2)18-31-27-10-6-4-8-23(27)12-14-29(25)31/h3-18H,19H2,1-2H3
InChIKeyHHEGPQFFZDTYSR-UHFFFAOYSA-N
MW396.53 g/mol
LogP8.51
Rot. Bonds2

About 3-methyl-1-[(3-methylphenanthren-1-yl)methyl]phenanthrene

3-methyl-1-[(3-methylphenanthren-1-yl)methyl]phenanthrene (PubChem CID 158013989) has the molecular formula C31H24 and a molecular weight of 396.53 g/mol. Its IUPAC name is 3-methyl-1-[(3-methylphenanthren-1-yl)methyl]phenanthrene.

Molecular Properties

Compound Name3-methyl-1-[(3-methylphenanthren-1-yl)methyl]phenanthrene
PubChem CID158013989
Molecular FormulaC31H24
Molecular Weight396.53 g/mol
Exact Mass396.19
IUPAC Name3-methyl-1-[(3-methylphenanthren-1-yl)methyl]phenanthrene
SMILESCc1cc(Cc2cc(C)cc3c2ccc2ccccc23)c2ccc3ccccc3c2c1
InChIInChI=1S/C31H24/c1-20-15-24(28-13-11-22-7-3-5-9-26(22)30(28)17-20)19-25-16-21(2)18-31-27-10-6-4-8-23(27)12-14-29(25)31/h3-18H,19H2,1-2H3
InChIKeyHHEGPQFFZDTYSR-UHFFFAOYSA-N
XLogP8.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-methyl-10-[[10-(phenanthren-3-ylmethyl)phenanthren-3-yl]methyl]phenanthrene
CID 123325766
azane;1-benzyl-3-methylnaphthalene
CID 174691048
5-methyl-2-(phenanthren-9-ylmethyl)aniline
CID 154946620
phenanthrene;toluene
CID 158347700
2-(phenanthren-9-ylmethyl)phenanthrene
CID 161235111
1-methoxy-4-[[4-methoxy-3-[(1-methoxynaphthalen-2-yl)methyl]naphthalen-1-yl]methyl]-2-[(1-methoxynaphthalen-2-yl)methyl]naphthalene
CID 15852631
5-methylhexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21,23,25-tridecaene
CID 11057003
2,7-dimethyltriphenylene
CID 23261750
ethane;methane;phenanthrene
CID 144938954
ethane;methane;phenanthrene
CID 144939263
chrysene;iron
CID 157379031
3-methyl-10-[(4-methylidene-3-pent-3-en-2-ylidenecyclohexa-1,5-dien-1-yl)methyl]phenanthrene
CID 123223971

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3-methylphenanthren-1-yl)methyl]phenanthrene?
The IUPAC name of 3-methyl-1-[(3-methylphenanthren-1-yl)methyl]phenanthrene (CID 158013989) is 3-methyl-1-[(3-methylphenanthren-1-yl)methyl]phenanthrene.
What is the SMILES notation for 3-methyl-1-[(3-methylphenanthren-1-yl)methyl]phenanthrene?
The canonical SMILES for 3-methyl-1-[(3-methylphenanthren-1-yl)methyl]phenanthrene is Cc1cc(Cc2cc(C)cc3c2ccc2ccccc23)c2ccc3ccccc3c2c1.
What is the InChIKey of 3-methyl-1-[(3-methylphenanthren-1-yl)methyl]phenanthrene?
The InChIKey is HHEGPQFFZDTYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24/c1-20-15-24(28-13-11-22-7-3-5-9-26(22)30(28)17-20)19-25-16-21(2)18-31-27-10-6-4-8-23(27)12-14-29(25)31/h3-18H,19H2,1-2H3.
What are the key properties of 3-methyl-1-[(3-methylphenanthren-1-yl)methyl]phenanthrene?
3-methyl-1-[(3-methylphenanthren-1-yl)methyl]phenanthrene has a molecular weight of 396.53 g/mol, XLogP of 8.51, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3-methylphenanthren-1-yl)methyl]phenanthrene is sourced from PubChem (CID 158013989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).