hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-3(8),4(21),6,9,11,13,15,17,19-nonaene

C22H16 — CID 164565159

IUPAChexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-3(8),4(21),6,9,11,13,15,17,19-nonaene
SMILESC1=CC2=C3CC=CC4=C3C3C(=CC=C5C=CC(=C1)C2C53)C=C4
InChIInChI=1S/C22H16/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-5,7-12,19,21-22H,6H2
InChIKeyDLPVCIHPNSDERY-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.90
Rot. Bonds

About hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-3(8),4(21),6,9,11,13,15,17,19-nonaene

hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-3(8),4(21),6,9,11,13,15,17,19-nonaene (PubChem CID 164565159) has the molecular formula C22H16 and a molecular weight of 280.37 g/mol. Its IUPAC name is hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-3(8),4(21),6,9,11,13,15,17,19-nonaene.

Molecular Properties

Compound Namehexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-3(8),4(21),6,9,11,13,15,17,19-nonaene
PubChem CID164565159
Molecular FormulaC22H16
Molecular Weight280.37 g/mol
Exact Mass280.13
IUPAC Namehexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-3(8),4(21),6,9,11,13,15,17,19-nonaene
SMILESC1=CC2=C3CC=CC4=C3C3C(=CC=C5C=CC(=C1)C2C53)C=C4
InChIInChI=1S/C22H16/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-5,7-12,19,21-22H,6H2
InChIKeyDLPVCIHPNSDERY-UHFFFAOYSA-N
XLogP4.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-3(8),4(21),6,9,11,13,15,17,19-nonaene?
The IUPAC name of hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-3(8),4(21),6,9,11,13,15,17,19-nonaene (CID 164565159) is hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-3(8),4(21),6,9,11,13,15,17,19-nonaene.
What is the SMILES notation for hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-3(8),4(21),6,9,11,13,15,17,19-nonaene?
The canonical SMILES for hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-3(8),4(21),6,9,11,13,15,17,19-nonaene is C1=CC2=C3CC=CC4=C3C3C(=CC=C5C=CC(=C1)C2C53)C=C4.
What is the InChIKey of hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-3(8),4(21),6,9,11,13,15,17,19-nonaene?
The InChIKey is DLPVCIHPNSDERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-5,7-12,19,21-22H,6H2.
What are the key properties of hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-3(8),4(21),6,9,11,13,15,17,19-nonaene?
hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-3(8),4(21),6,9,11,13,15,17,19-nonaene has a molecular weight of 280.37 g/mol, XLogP of 4.90, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-3(8),4(21),6,9,11,13,15,17,19-nonaene is sourced from PubChem (CID 164565159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).