hexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1(21),2,4,6,8,10,12,14,16,19-decaene

C22H14 — CID 58625646

IUPAChexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1(21),2,4,6,8,10,12,14,16,19-decaene
SMILESC1=CC2c3ccccc3C3=CC=C4C(=C1c1ccccc14)C32
InChIInChI=1S/C22H14/c1-2-6-14-13(5-1)17-9-10-19-15-7-3-4-8-16(15)20-12-11-18(14)21(17)22(19)20/h1-12,17,21H
InChIKeyFRXCOHRWTGDFII-UHFFFAOYSA-N
MW278.35 g/mol
LogP5.22
Rot. Bonds

About hexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1(21),2,4,6,8,10,12,14,16,19-decaene

hexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1(21),2,4,6,8,10,12,14,16,19-decaene (PubChem CID 58625646) has the molecular formula C22H14 and a molecular weight of 278.35 g/mol. Its IUPAC name is hexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1(21),2,4,6,8,10,12,14,16,19-decaene.

Molecular Properties

Compound Namehexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1(21),2,4,6,8,10,12,14,16,19-decaene
PubChem CID58625646
Molecular FormulaC22H14
Molecular Weight278.35 g/mol
Exact Mass278.11
IUPAC Namehexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1(21),2,4,6,8,10,12,14,16,19-decaene
SMILESC1=CC2c3ccccc3C3=CC=C4C(=C1c1ccccc14)C32
InChIInChI=1S/C22H14/c1-2-6-14-13(5-1)17-9-10-19-15-7-3-4-8-16(15)20-12-11-18(14)21(17)22(19)20/h1-12,17,21H
InChIKeyFRXCOHRWTGDFII-UHFFFAOYSA-N
XLogP5.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.35
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of hexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1(21),2,4,6,8,10,12,14,16,19-decaene?
The IUPAC name of hexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1(21),2,4,6,8,10,12,14,16,19-decaene (CID 58625646) is hexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1(21),2,4,6,8,10,12,14,16,19-decaene.
What is the SMILES notation for hexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1(21),2,4,6,8,10,12,14,16,19-decaene?
The canonical SMILES for hexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1(21),2,4,6,8,10,12,14,16,19-decaene is C1=CC2c3ccccc3C3=CC=C4C(=C1c1ccccc14)C32.
What is the InChIKey of hexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1(21),2,4,6,8,10,12,14,16,19-decaene?
The InChIKey is FRXCOHRWTGDFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14/c1-2-6-14-13(5-1)17-9-10-19-15-7-3-4-8-16(15)20-12-11-18(14)21(17)22(19)20/h1-12,17,21H.
What are the key properties of hexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1(21),2,4,6,8,10,12,14,16,19-decaene?
hexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1(21),2,4,6,8,10,12,14,16,19-decaene has a molecular weight of 278.35 g/mol, XLogP of 5.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1(21),2,4,6,8,10,12,14,16,19-decaene is sourced from PubChem (CID 58625646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).