benzo[e][2]benzofuran;1,2,3,4-tetrahydrochrysene

C30H24O — CID 174838416

IUPACbenzo[e][2]benzofuran;1,2,3,4-tetrahydrochrysene
SMILESc1ccc2c(c1)ccc1c3c(ccc12)CCCC3.c1ccc2c(c1)ccc1cocc12
InChIInChI=1S/C18H16.C12H8O/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-4-11-9(3-1)5-6-10-7-13-8-12(10)11/h1,3,5,7,9-12H,2,4,6,8H2;1-8H
InChIKeyZYOJVKGLJVBCTD-UHFFFAOYSA-N
MW400.52 g/mol
LogP8.46
Rot. Bonds

About benzo[e][2]benzofuran;1,2,3,4-tetrahydrochrysene

benzo[e][2]benzofuran;1,2,3,4-tetrahydrochrysene (PubChem CID 174838416) has the molecular formula C30H24O and a molecular weight of 400.52 g/mol. Its IUPAC name is benzo[e][2]benzofuran;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Namebenzo[e][2]benzofuran;1,2,3,4-tetrahydrochrysene
PubChem CID174838416
Molecular FormulaC30H24O
Molecular Weight400.52 g/mol
Exact Mass400.18
IUPAC Namebenzo[e][2]benzofuran;1,2,3,4-tetrahydrochrysene
SMILESc1ccc2c(c1)ccc1c3c(ccc12)CCCC3.c1ccc2c(c1)ccc1cocc12
InChIInChI=1S/C18H16.C12H8O/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-4-11-9(3-1)5-6-10-7-13-8-12(10)11/h1,3,5,7,9-12H,2,4,6,8H2;1-8H
InChIKeyZYOJVKGLJVBCTD-UHFFFAOYSA-N
XLogP8.46
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzo[e][2]benzofuran;1,2,3,4-tetrahydrochrysene?
The IUPAC name of benzo[e][2]benzofuran;1,2,3,4-tetrahydrochrysene (CID 174838416) is benzo[e][2]benzofuran;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for benzo[e][2]benzofuran;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for benzo[e][2]benzofuran;1,2,3,4-tetrahydrochrysene is c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.c1ccc2c(c1)ccc1cocc12.
What is the InChIKey of benzo[e][2]benzofuran;1,2,3,4-tetrahydrochrysene?
The InChIKey is ZYOJVKGLJVBCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C12H8O/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-4-11-9(3-1)5-6-10-7-13-8-12(10)11/h1,3,5,7,9-12H,2,4,6,8H2;1-8H.
What are the key properties of benzo[e][2]benzofuran;1,2,3,4-tetrahydrochrysene?
benzo[e][2]benzofuran;1,2,3,4-tetrahydrochrysene has a molecular weight of 400.52 g/mol, XLogP of 8.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[e][2]benzofuran;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174838416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).