hexacyclo[12.6.2.02,9.03,8.011,21.018,22]docosa-1(21),2(9),3,5,7,10,12,14(22),15,17,19-undecaene

C22H12 — CID 15001195

IUPAChexacyclo[12.6.2.02,9.03,8.011,21.018,22]docosa-1(21),2(9),3,5,7,10,12,14(22),15,17,19-undecaene
SMILESc1cc2ccc3cc4c5ccccc5c4c4ccc(c1)c2c34
InChIInChI=1S/C22H12/c1-2-7-17-16(6-1)19-12-15-9-8-13-4-3-5-14-10-11-18(22(17)19)21(15)20(13)14/h1-12H
InChIKeyZKGYPEJAMMBXSH-UHFFFAOYSA-N
MW276.34 g/mol
LogP6.33
Rot. Bonds

About hexacyclo[12.6.2.02,9.03,8.011,21.018,22]docosa-1(21),2(9),3,5,7,10,12,14(22),15,17,19-undecaene

hexacyclo[12.6.2.02,9.03,8.011,21.018,22]docosa-1(21),2(9),3,5,7,10,12,14(22),15,17,19-undecaene (PubChem CID 15001195) has the molecular formula C22H12 and a molecular weight of 276.34 g/mol. Its IUPAC name is hexacyclo[12.6.2.02,9.03,8.011,21.018,22]docosa-1(21),2(9),3,5,7,10,12,14(22),15,17,19-undecaene.

Molecular Properties

Compound Namehexacyclo[12.6.2.02,9.03,8.011,21.018,22]docosa-1(21),2(9),3,5,7,10,12,14(22),15,17,19-undecaene
PubChem CID15001195
Molecular FormulaC22H12
Molecular Weight276.34 g/mol
Exact Mass276.09
IUPAC Namehexacyclo[12.6.2.02,9.03,8.011,21.018,22]docosa-1(21),2(9),3,5,7,10,12,14(22),15,17,19-undecaene
SMILESc1cc2ccc3cc4c5ccccc5c4c4ccc(c1)c2c34
InChIInChI=1S/C22H12/c1-2-7-17-16(6-1)19-12-15-9-8-13-4-3-5-14-10-11-18(22(17)19)21(15)20(13)14/h1-12H
InChIKeyZKGYPEJAMMBXSH-UHFFFAOYSA-N
XLogP6.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.34
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 hexacyclo[12.6.2.02,9.03,8.011,21.018,22]docosa-1(21),2(9),3,5,7,10,12,14(22),15,17,19-undecaene?
The IUPAC name of hexacyclo[12.6.2.02,9.03,8.011,21.018,22]docosa-1(21),2(9),3,5,7,10,12,14(22),15,17,19-undecaene (CID 15001195) is hexacyclo[12.6.2.02,9.03,8.011,21.018,22]docosa-1(21),2(9),3,5,7,10,12,14(22),15,17,19-undecaene.
What is the SMILES notation for hexacyclo[12.6.2.02,9.03,8.011,21.018,22]docosa-1(21),2(9),3,5,7,10,12,14(22),15,17,19-undecaene?
The canonical SMILES for hexacyclo[12.6.2.02,9.03,8.011,21.018,22]docosa-1(21),2(9),3,5,7,10,12,14(22),15,17,19-undecaene is c1cc2ccc3cc4c5ccccc5c4c4ccc(c1)c2c34.
What is the InChIKey of hexacyclo[12.6.2.02,9.03,8.011,21.018,22]docosa-1(21),2(9),3,5,7,10,12,14(22),15,17,19-undecaene?
The InChIKey is ZKGYPEJAMMBXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12/c1-2-7-17-16(6-1)19-12-15-9-8-13-4-3-5-14-10-11-18(22(17)19)21(15)20(13)14/h1-12H.
What are the key properties of hexacyclo[12.6.2.02,9.03,8.011,21.018,22]docosa-1(21),2(9),3,5,7,10,12,14(22),15,17,19-undecaene?
hexacyclo[12.6.2.02,9.03,8.011,21.018,22]docosa-1(21),2(9),3,5,7,10,12,14(22),15,17,19-undecaene has a molecular weight of 276.34 g/mol, XLogP of 6.33, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexacyclo[12.6.2.02,9.03,8.011,21.018,22]docosa-1(21),2(9),3,5,7,10,12,14(22),15,17,19-undecaene is sourced from PubChem (CID 15001195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).