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

C22H16 — CID 155791380

IUPAChexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9(21),13,15(20),16,18-nonaene
SMILESc1cc2c3c(c1)cc1c4c(cc5cccc(c5c43)C2)CCC1
InChIInChI=1S/C22H16/c1-4-13-10-15-6-2-8-17-12-18-9-3-7-16-11-14(5-1)19(13)22(20(15)17)21(16)18/h1-2,4-6,8,11-12H,3,7,9-10H2
InChIKeyPPTRGUJNQUCATA-UHFFFAOYSA-N
MW280.37 g/mol
LogP5.54
Rot. Bonds

About 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

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 (PubChem CID 155791380) has the molecular formula C22H16 and a molecular weight of 280.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namehexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9(21),13,15(20),16,18-nonaene
PubChem CID155791380
Molecular FormulaC22H16
Molecular Weight280.37 g/mol
Exact Mass280.13
IUPAC Namehexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9(21),13,15(20),16,18-nonaene
SMILESc1cc2c3c(c1)cc1c4c(cc5cccc(c5c43)C2)CCC1
InChIInChI=1S/C22H16/c1-4-13-10-15-6-2-8-17-12-18-9-3-7-16-11-14(5-1)19(13)22(20(15)17)21(16)18/h1-2,4-6,8,11-12H,3,7,9-10H2
InChIKeyPPTRGUJNQUCATA-UHFFFAOYSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.37
LogP ≤ 55.54
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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Related Compounds

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CID 3063315
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CID 161018660
1,2-dihydroacenaphthylene-4-carboxamide;trihydrochloride
CID 140995624
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2,3-dihydro-1H-indene;methane
CID 158581717

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cc2c3c(c1)cc1c4c(cc5cccc(c5c43)C2)CCC1.
What is the InChIKey of 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?
The InChIKey is PPTRGUJNQUCATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16/c1-4-13-10-15-6-2-8-17-12-18-9-3-7-16-11-14(5-1)19(13)22(20(15)17)21(16)18/h1-2,4-6,8,11-12H,3,7,9-10H2.
What are the key properties of 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?
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 has a molecular weight of 280.37 g/mol, XLogP of 5.54, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155791380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).