heptane;phenanthrene

C21H26 — CID 157482146

IUPACheptane;phenanthrene
SMILESCCCCCCC.c1ccc2c(c1)ccc1ccccc12
InChIInChI=1S/C14H10.C7H16/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-3-5-7-6-4-2/h1-10H;3-7H2,1-2H3
InChIKeyBWGZZQGWDUHNMF-UHFFFAOYSA-N
MW278.44 g/mol
LogP6.97
Rot. Bonds4

About heptane;phenanthrene

heptane;phenanthrene (PubChem CID 157482146) has the molecular formula C21H26 and a molecular weight of 278.44 g/mol. Its IUPAC name is heptane;phenanthrene.

Molecular Properties

Compound Nameheptane;phenanthrene
PubChem CID157482146
Molecular FormulaC21H26
Molecular Weight278.44 g/mol
Exact Mass278.20
IUPAC Nameheptane;phenanthrene
SMILESCCCCCCC.c1ccc2c(c1)ccc1ccccc12
InChIInChI=1S/C14H10.C7H16/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-3-5-7-6-4-2/h1-10H;3-7H2,1-2H3
InChIKeyBWGZZQGWDUHNMF-UHFFFAOYSA-N
XLogP6.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

butane;chrysene;ethane
CID 143984277
1-decoxyphenanthrene
CID 140993229
1,2-didecylnaphthalene
CID 22410831
2-decyl-1-methylnaphthalene
CID 154261310
1,2-di(icosyl)naphthalene
CID 90782201
1-tetradecylnaphthalene
CID 14402128
ethane;methane;phenanthrene
CID 144939263
ethane;methane;phenanthrene
CID 144938954
2-hexyl-1-propylnaphthalene
CID 173300538
2-undecylnaphthalen-1-ol
CID 139729579
CID 66933436
CID 66933436
CID 162312155
CID 162312155

Frequently Asked Questions

What is the IUPAC name of heptane;phenanthrene?
The IUPAC name of heptane;phenanthrene (CID 157482146) is heptane;phenanthrene.
What is the SMILES notation for heptane;phenanthrene?
The canonical SMILES for heptane;phenanthrene is CCCCCCC.c1ccc2c(c1)ccc1ccccc12.
What is the InChIKey of heptane;phenanthrene?
The InChIKey is BWGZZQGWDUHNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10.C7H16/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-3-5-7-6-4-2/h1-10H;3-7H2,1-2H3.
What are the key properties of heptane;phenanthrene?
heptane;phenanthrene has a molecular weight of 278.44 g/mol, XLogP of 6.97, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;phenanthrene is sourced from PubChem (CID 157482146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).