12-ethynylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene

C24H14 — CID 102419347

IUPAC12-ethynylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
SMILESC#Cc1cc2ccc3ccccc3c2c2c1ccc1ccccc12
InChIInChI=1S/C24H14/c1-2-16-15-19-12-11-17-7-3-5-9-20(17)23(19)24-21-10-6-4-8-18(21)13-14-22(16)24/h1,3-15H
InChIKeyASCCAESBUZCFMC-UHFFFAOYSA-N
MW302.38 g/mol
LogP6.28
Rot. Bonds

About 12-ethynylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene

12-ethynylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene (PubChem CID 102419347) has the molecular formula C24H14 and a molecular weight of 302.38 g/mol. Its IUPAC name is 12-ethynylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene.

Molecular Properties

Compound Name12-ethynylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
PubChem CID102419347
Molecular FormulaC24H14
Molecular Weight302.38 g/mol
Exact Mass302.11
IUPAC Name12-ethynylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
SMILESC#Cc1cc2ccc3ccccc3c2c2c1ccc1ccccc12
InChIInChI=1S/C24H14/c1-2-16-15-19-12-11-17-7-3-5-9-20(17)23(19)24-21-10-6-4-8-18(21)13-14-22(16)24/h1,3-15H
InChIKeyASCCAESBUZCFMC-UHFFFAOYSA-N
XLogP6.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.38
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4,6,8,10,13,15,17,19,21(30),22,24,26,28-pentadecaene-16-carbonitrile
CID 102099148
1,8-diethynylpyrene
CID 53420148
4-(2-pyren-4-ylethynyl)pyrene
CID 86240868
heptacyclo[16.12.0.02,15.03,12.04,9.020,29.021,26]triaconta-1(30),2(15),3(12),4,6,8,10,13,16,18,20(29),21,23,25,27-pentadecaene
CID 155637443
1,2,3-triethynylnaphthalene
CID 139963288
1,3-diethynylnaphthalene
CID 139963204
pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene
CID 163289904
heptacyclo[12.12.0.02,11.03,8.04,25.017,26.019,24]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaene
CID 6455215
heptacyclo[16.12.0.02,11.03,8.012,17.021,30.023,28]triaconta-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25,27,29-pentadecaene
CID 164666450
1-ethynyl-6-[2-[8-[2-(6-ethynylpyren-1-yl)ethynyl]naphthalen-1-yl]ethynyl]pyrene
CID 102133431
10-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 24939091
heptacyclo[14.10.2.02,11.03,8.012,28.019,27.020,25]octacosa-1(26),2(11),3,5,7,9,12,14,16(28),17,19(27),20,22,24-tetradecaene
CID 15820922

Frequently Asked Questions

What is the IUPAC name of 12-ethynylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
The IUPAC name of 12-ethynylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene (CID 102419347) is 12-ethynylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene.
What is the SMILES notation for 12-ethynylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
The canonical SMILES for 12-ethynylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene is C#Cc1cc2ccc3ccccc3c2c2c1ccc1ccccc12.
What is the InChIKey of 12-ethynylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
The InChIKey is ASCCAESBUZCFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14/c1-2-16-15-19-12-11-17-7-3-5-9-20(17)23(19)24-21-10-6-4-8-18(21)13-14-22(16)24/h1,3-15H.
What are the key properties of 12-ethynylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
12-ethynylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene has a molecular weight of 302.38 g/mol, XLogP of 6.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethynylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene is sourced from PubChem (CID 102419347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).