3-pentan-3-ylbenzo[c]phenanthrene

C23H22 — CID 123614492

IUPAC3-pentan-3-ylbenzo[c]phenanthrene
SMILESCCC(CC)c1ccc2c(ccc3ccc4ccccc4c32)c1
InChIInChI=1S/C23H22/c1-3-16(4-2)19-13-14-22-20(15-19)12-11-18-10-9-17-7-5-6-8-21(17)23(18)22/h5-16H,3-4H2,1-2H3
InChIKeyGEUWFKSEHVLDMJ-UHFFFAOYSA-N
MW298.43 g/mol
LogP7.05
Rot. Bonds3

About 3-pentan-3-ylbenzo[c]phenanthrene

3-pentan-3-ylbenzo[c]phenanthrene (PubChem CID 123614492) has the molecular formula C23H22 and a molecular weight of 298.43 g/mol. Its IUPAC name is 3-pentan-3-ylbenzo[c]phenanthrene.

Molecular Properties

Compound Name3-pentan-3-ylbenzo[c]phenanthrene
PubChem CID123614492
Molecular FormulaC23H22
Molecular Weight298.43 g/mol
Exact Mass298.17
IUPAC Name3-pentan-3-ylbenzo[c]phenanthrene
SMILESCCC(CC)c1ccc2c(ccc3ccc4ccccc4c32)c1
InChIInChI=1S/C23H22/c1-3-16(4-2)19-13-14-22-20(15-19)12-11-18-10-9-17-7-5-6-8-21(17)23(18)22/h5-16H,3-4H2,1-2H3
InChIKeyGEUWFKSEHVLDMJ-UHFFFAOYSA-N
XLogP7.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.43
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-pentan-3-ylbenzo[c]phenanthrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-N-methyl-1-phenanthren-2-ylethanamine
CID 165356089
benzo[c]phenanthrene;chrysene
CID 161372898
benzo[c]phenanthrene;tris(triphenylene)
CID 157372160
heptacyclo[16.12.0.02,15.03,12.04,9.020,29.021,26]triaconta-1(30),2(15),3(12),4,6,8,10,13,16,18,20(29),21,23,25,27-pentadecaene
CID 155637443
pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene
CID 163289904
2-octan-3-ylnaphthalene
CID 14029920
argon;[1-(6-butan-2-yl-2-phosphanylnaphthalen-1-yl)naphthalen-2-yl]phosphane
CID 158582716
10-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 24939091
1-chrysen-2-ylbutan-1-ol
CID 88920736
6-pentan-3-yl-2H-isoquinolin-1-one
CID 67475495
12-butan-2-ylbenzo[a]anthracene
CID 145179734
chrysene;icosakis(2-methylpropane);perylene;phenanthrene;pyrene;triphenylene
CID 162052721

Frequently Asked Questions

What is the IUPAC name of 3-pentan-3-ylbenzo[c]phenanthrene?
The IUPAC name of 3-pentan-3-ylbenzo[c]phenanthrene (CID 123614492) is 3-pentan-3-ylbenzo[c]phenanthrene.
What is the SMILES notation for 3-pentan-3-ylbenzo[c]phenanthrene?
The canonical SMILES for 3-pentan-3-ylbenzo[c]phenanthrene is CCC(CC)c1ccc2c(ccc3ccc4ccccc4c32)c1.
What is the InChIKey of 3-pentan-3-ylbenzo[c]phenanthrene?
The InChIKey is GEUWFKSEHVLDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22/c1-3-16(4-2)19-13-14-22-20(15-19)12-11-18-10-9-17-7-5-6-8-21(17)23(18)22/h5-16H,3-4H2,1-2H3.
What are the key properties of 3-pentan-3-ylbenzo[c]phenanthrene?
3-pentan-3-ylbenzo[c]phenanthrene has a molecular weight of 298.43 g/mol, XLogP of 7.05, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentan-3-ylbenzo[c]phenanthrene is sourced from PubChem (CID 123614492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).