2,3-dihydro-1H-benzo[a]phenalene

C17H14 — CID 6427872

IUPAC2,3-dihydro-1H-benzo[a]phenalene
SMILESc1ccc2c3c4c(cccc4cc2c1)CCC3
InChIInChI=1S/C17H14/c1-2-9-15-13(5-1)11-14-8-3-6-12-7-4-10-16(15)17(12)14/h1-3,5-6,8-9,11H,4,7,10H2
InChIKeyQUOCOXKLVRYLTP-UHFFFAOYSA-N
MW218.30 g/mol
LogP4.48
Rot. Bonds

About 2,3-dihydro-1H-benzo[a]phenalene

2,3-dihydro-1H-benzo[a]phenalene (PubChem CID 6427872) has the molecular formula C17H14 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2,3-dihydro-1H-benzo[a]phenalene.

Molecular Properties

Compound Name2,3-dihydro-1H-benzo[a]phenalene
PubChem CID6427872
Molecular FormulaC17H14
Molecular Weight218.30 g/mol
Exact Mass218.11
IUPAC Name2,3-dihydro-1H-benzo[a]phenalene
SMILESc1ccc2c3c4c(cccc4cc2c1)CCC3
InChIInChI=1S/C17H14/c1-2-9-15-13(5-1)11-14-8-3-6-12-7-4-10-16(15)17(12)14/h1-3,5-6,8-9,11H,4,7,10H2
InChIKeyQUOCOXKLVRYLTP-UHFFFAOYSA-N
XLogP4.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

pentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5,7,9,12,14,16-nonaene
CID 3063315
14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene
CID 20823189
anthracene;1,2-dihydroacenaphthylene;perylene
CID 161092336
16-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene
CID 20823194
heptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(27),2(14),3,5(13),6,8,10,16(28),17,19,21,23,25-tridecaene
CID 159466514
2,3,3a,4,5,6-hexahydro-1H-benzo[a]phenalene
CID 101026893
heptacyclo[16.12.0.03,16.05,14.06,11.020,29.022,27]triaconta-1(30),2,4,6(11),12,14,16,18,20,22,24,26,28-tridecaene
CID 20823197
N-naphthalen-1-yl-8,9-dihydro-7H-phenalene-1-sulfonamide
CID 21210486
hexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9(21),13,15(20),16,18-nonaene
CID 155791380
pentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaene
CID 12582397
1,2-dihydroacenaphthylene;perylene
CID 157201241
pentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaene
CID 90921064

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-benzo[a]phenalene?
The IUPAC name of 2,3-dihydro-1H-benzo[a]phenalene (CID 6427872) is 2,3-dihydro-1H-benzo[a]phenalene.
What is the SMILES notation for 2,3-dihydro-1H-benzo[a]phenalene?
The canonical SMILES for 2,3-dihydro-1H-benzo[a]phenalene is c1ccc2c3c4c(cccc4cc2c1)CCC3.
What is the InChIKey of 2,3-dihydro-1H-benzo[a]phenalene?
The InChIKey is QUOCOXKLVRYLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14/c1-2-9-15-13(5-1)11-14-8-3-6-12-7-4-10-16(15)17(12)14/h1-3,5-6,8-9,11H,4,7,10H2.
What are the key properties of 2,3-dihydro-1H-benzo[a]phenalene?
2,3-dihydro-1H-benzo[a]phenalene has a molecular weight of 218.30 g/mol, XLogP of 4.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-benzo[a]phenalene is sourced from PubChem (CID 6427872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).