pentacyclo[12.4.4.01,14.02,11.04,9]docosa-2,4,6,8,10,12,15,17,19,21-decaene

C22H16 — CID 123628059

IUPACpentacyclo[12.4.4.01,14.02,11.04,9]docosa-2,4,6,8,10,12,15,17,19,21-decaene
SMILESC1=CC23C=CC=CC2(C=C1)c1cc2ccccc2cc1C=C3
InChIInChI=1S/C22H16/c1-2-8-18-16-20-19(15-17(18)7-1)9-14-21-10-3-5-12-22(20,21)13-6-4-11-21/h1-16H
InChIKeyMTSAOFMHBQKSLE-UHFFFAOYSA-N
MW280.37 g/mol
LogP5.34
Rot. Bonds

About pentacyclo[12.4.4.01,14.02,11.04,9]docosa-2,4,6,8,10,12,15,17,19,21-decaene

pentacyclo[12.4.4.01,14.02,11.04,9]docosa-2,4,6,8,10,12,15,17,19,21-decaene (PubChem CID 123628059) has the molecular formula C22H16 and a molecular weight of 280.37 g/mol. Its IUPAC name is pentacyclo[12.4.4.01,14.02,11.04,9]docosa-2,4,6,8,10,12,15,17,19,21-decaene.

Molecular Properties

Compound Namepentacyclo[12.4.4.01,14.02,11.04,9]docosa-2,4,6,8,10,12,15,17,19,21-decaene
PubChem CID123628059
Molecular FormulaC22H16
Molecular Weight280.37 g/mol
Exact Mass280.13
IUPAC Namepentacyclo[12.4.4.01,14.02,11.04,9]docosa-2,4,6,8,10,12,15,17,19,21-decaene
SMILESC1=CC23C=CC=CC2(C=C1)c1cc2ccccc2cc1C=C3
InChIInChI=1S/C22H16/c1-2-8-18-16-20-19(15-17(18)7-1)9-14-21-10-3-5-12-22(20,21)13-6-4-11-21/h1-16H
InChIKeyMTSAOFMHBQKSLE-UHFFFAOYSA-N
XLogP5.34
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 ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of pentacyclo[12.4.4.01,14.02,11.04,9]docosa-2,4,6,8,10,12,15,17,19,21-decaene?
The IUPAC name of pentacyclo[12.4.4.01,14.02,11.04,9]docosa-2,4,6,8,10,12,15,17,19,21-decaene (CID 123628059) is pentacyclo[12.4.4.01,14.02,11.04,9]docosa-2,4,6,8,10,12,15,17,19,21-decaene.
What is the SMILES notation for pentacyclo[12.4.4.01,14.02,11.04,9]docosa-2,4,6,8,10,12,15,17,19,21-decaene?
The canonical SMILES for pentacyclo[12.4.4.01,14.02,11.04,9]docosa-2,4,6,8,10,12,15,17,19,21-decaene is C1=CC23C=CC=CC2(C=C1)c1cc2ccccc2cc1C=C3.
What is the InChIKey of pentacyclo[12.4.4.01,14.02,11.04,9]docosa-2,4,6,8,10,12,15,17,19,21-decaene?
The InChIKey is MTSAOFMHBQKSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16/c1-2-8-18-16-20-19(15-17(18)7-1)9-14-21-10-3-5-12-22(20,21)13-6-4-11-21/h1-16H.
What are the key properties of pentacyclo[12.4.4.01,14.02,11.04,9]docosa-2,4,6,8,10,12,15,17,19,21-decaene?
pentacyclo[12.4.4.01,14.02,11.04,9]docosa-2,4,6,8,10,12,15,17,19,21-decaene has a molecular weight of 280.37 g/mol, XLogP of 5.34, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[12.4.4.01,14.02,11.04,9]docosa-2,4,6,8,10,12,15,17,19,21-decaene is sourced from PubChem (CID 123628059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).