4,11-diethynylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene

C24H14 — CID 102226380

IUPAC4,11-diethynylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene
SMILESC#Cc1ccc2c(c1)C1c3ccccc3C2c2cc(C#C)ccc21
InChIInChI=1S/C24H14/c1-3-15-9-11-19-21(13-15)23-17-7-5-6-8-18(17)24(19)22-14-16(4-2)10-12-20(22)23/h1-2,5-14,23-24H
InChIKeyVPMLTGPFYYOIAJ-UHFFFAOYSA-N
MW302.38 g/mol
LogP4.64
Rot. Bonds

About 4,11-diethynylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene

4,11-diethynylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene (PubChem CID 102226380) has the molecular formula C24H14 and a molecular weight of 302.38 g/mol. Its IUPAC name is 4,11-diethynylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene.

Molecular Properties

Compound Name4,11-diethynylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene
PubChem CID102226380
Molecular FormulaC24H14
Molecular Weight302.38 g/mol
Exact Mass302.11
IUPAC Name4,11-diethynylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene
SMILESC#Cc1ccc2c(c1)C1c3ccccc3C2c2cc(C#C)ccc21
InChIInChI=1S/C24H14/c1-3-15-9-11-19-21(13-15)23-17-7-5-6-8-18(17)24(19)22-14-16(4-2)10-12-20(22)23/h1-2,5-14,23-24H
InChIKeyVPMLTGPFYYOIAJ-UHFFFAOYSA-N
XLogP4.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,11-diethynylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene?
The IUPAC name of 4,11-diethynylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene (CID 102226380) is 4,11-diethynylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene.
What is the SMILES notation for 4,11-diethynylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene?
The canonical SMILES for 4,11-diethynylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene is C#Cc1ccc2c(c1)C1c3ccccc3C2c2cc(C#C)ccc21.
What is the InChIKey of 4,11-diethynylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene?
The InChIKey is VPMLTGPFYYOIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14/c1-3-15-9-11-19-21(13-15)23-17-7-5-6-8-18(17)24(19)22-14-16(4-2)10-12-20(22)23/h1-2,5-14,23-24H.
What are the key properties of 4,11-diethynylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene?
4,11-diethynylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene has a molecular weight of 302.38 g/mol, XLogP of 4.64, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-diethynylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene is sourced from PubChem (CID 102226380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).