1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene

C21H16 — CID 522717

IUPAC1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
SMILESCC12c3ccccc3C(c3ccccc31)c1ccccc12
InChIInChI=1S/C21H16/c1-21-17-11-5-2-8-14(17)20(15-9-3-6-12-18(15)21)16-10-4-7-13-19(16)21/h2-13,20H,1H3
InChIKeyOFWMYJWQNDGHLY-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.85
Rot. Bonds

About 1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene

1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene (PubChem CID 522717) has the molecular formula C21H16 and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene.

Molecular Properties

Compound Name1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
PubChem CID522717
Molecular FormulaC21H16
Molecular Weight268.36 g/mol
Exact Mass268.13
IUPAC Name1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
SMILESCC12c3ccccc3C(c3ccccc31)c1ccccc12
InChIInChI=1S/C21H16/c1-21-17-11-5-2-8-14(17)20(15-9-3-6-12-18(15)21)16-10-4-7-13-19(16)21/h2-13,20H,1H3
InChIKeyOFWMYJWQNDGHLY-UHFFFAOYSA-N
XLogP4.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The IUPAC name of 1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene (CID 522717) is 1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene.
What is the SMILES notation for 1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The canonical SMILES for 1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene is CC12c3ccccc3C(c3ccccc31)c1ccccc12.
What is the InChIKey of 1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The InChIKey is OFWMYJWQNDGHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16/c1-21-17-11-5-2-8-14(17)20(15-9-3-6-12-18(15)21)16-10-4-7-13-19(16)21/h2-13,20H,1H3.
What are the key properties of 1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene has a molecular weight of 268.36 g/mol, XLogP of 4.85, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene is sourced from PubChem (CID 522717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).