7-ethynylpentacyclo[11.6.1.02,11.05,10.016,20]icosa-1(19),2(11),3,5(10),6,8,12,14,16(20),17-decaene

C22H12 — CID 100965023

IUPAC7-ethynylpentacyclo[11.6.1.02,11.05,10.016,20]icosa-1(19),2(11),3,5(10),6,8,12,14,16(20),17-decaene
SMILESC#Cc1ccc2c(ccc3c4cccc5c4c(cc23)C=C5)c1
InChIInChI=1S/C22H12/c1-2-14-6-10-18-16(12-14)9-11-19-20-5-3-4-15-7-8-17(22(15)20)13-21(18)19/h1,3-13H
InChIKeyAUAMZVPTIKUZLW-UHFFFAOYSA-N
MW276.34 g/mol
LogP5.61
Rot. Bonds

About 7-ethynylpentacyclo[11.6.1.02,11.05,10.016,20]icosa-1(19),2(11),3,5(10),6,8,12,14,16(20),17-decaene

7-ethynylpentacyclo[11.6.1.02,11.05,10.016,20]icosa-1(19),2(11),3,5(10),6,8,12,14,16(20),17-decaene (PubChem CID 100965023) has the molecular formula C22H12 and a molecular weight of 276.34 g/mol. Its IUPAC name is 7-ethynylpentacyclo[11.6.1.02,11.05,10.016,20]icosa-1(19),2(11),3,5(10),6,8,12,14,16(20),17-decaene.

Molecular Properties

Compound Name7-ethynylpentacyclo[11.6.1.02,11.05,10.016,20]icosa-1(19),2(11),3,5(10),6,8,12,14,16(20),17-decaene
PubChem CID100965023
Molecular FormulaC22H12
Molecular Weight276.34 g/mol
Exact Mass276.09
IUPAC Name7-ethynylpentacyclo[11.6.1.02,11.05,10.016,20]icosa-1(19),2(11),3,5(10),6,8,12,14,16(20),17-decaene
SMILESC#Cc1ccc2c(ccc3c4cccc5c4c(cc23)C=C5)c1
InChIInChI=1S/C22H12/c1-2-14-6-10-18-16(12-14)9-11-19-20-5-3-4-15-7-8-17(22(15)20)13-21(18)19/h1,3-13H
InChIKeyAUAMZVPTIKUZLW-UHFFFAOYSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.34
LogP ≤ 55.61
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'}

Analyze 7-ethynylpentacyclo[11.6.1.02,11.05,10.016,20]icosa-1(19),2(11),3,5(10),6,8,12,14,16(20),17-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethynyl-7-iodophenanthrene
CID 131953556
6-ethynyl-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 10018263
6-ethynyl-1-methylnaphthalene
CID 157097712
6-ethynylnaphthalene-1-carboxylic acid
CID 22338976
13-[3-(3-ethynylphenyl)-5-phenanthren-9-ylphenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 165067439
heptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene-22-carbonitrile
CID 88894255
3-[2-[3,5-bis[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]perylene
CID 101447774
16-benzo[a]anthracen-7-ylhexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene
CID 167413015
1,3-diethynylnaphthalene
CID 139963204
6-ethynyl-2-hydroxynaphthalene-1-carbaldehyde
CID 165164881
decacyclo[27.5.2.02,19.04,17.05,10.011,16.020,33.023,32.026,31.030,34]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23(32),24,26(31),27,29,33,35-octadecaene
CID 102147031
5-acenaphthylen-5-ylacenaphthylene
CID 14931397

Frequently Asked Questions

What is the IUPAC name of 7-ethynylpentacyclo[11.6.1.02,11.05,10.016,20]icosa-1(19),2(11),3,5(10),6,8,12,14,16(20),17-decaene?
The IUPAC name of 7-ethynylpentacyclo[11.6.1.02,11.05,10.016,20]icosa-1(19),2(11),3,5(10),6,8,12,14,16(20),17-decaene (CID 100965023) is 7-ethynylpentacyclo[11.6.1.02,11.05,10.016,20]icosa-1(19),2(11),3,5(10),6,8,12,14,16(20),17-decaene.
What is the SMILES notation for 7-ethynylpentacyclo[11.6.1.02,11.05,10.016,20]icosa-1(19),2(11),3,5(10),6,8,12,14,16(20),17-decaene?
The canonical SMILES for 7-ethynylpentacyclo[11.6.1.02,11.05,10.016,20]icosa-1(19),2(11),3,5(10),6,8,12,14,16(20),17-decaene is C#Cc1ccc2c(ccc3c4cccc5c4c(cc23)C=C5)c1.
What is the InChIKey of 7-ethynylpentacyclo[11.6.1.02,11.05,10.016,20]icosa-1(19),2(11),3,5(10),6,8,12,14,16(20),17-decaene?
The InChIKey is AUAMZVPTIKUZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12/c1-2-14-6-10-18-16(12-14)9-11-19-20-5-3-4-15-7-8-17(22(15)20)13-21(18)19/h1,3-13H.
What are the key properties of 7-ethynylpentacyclo[11.6.1.02,11.05,10.016,20]icosa-1(19),2(11),3,5(10),6,8,12,14,16(20),17-decaene?
7-ethynylpentacyclo[11.6.1.02,11.05,10.016,20]icosa-1(19),2(11),3,5(10),6,8,12,14,16(20),17-decaene has a molecular weight of 276.34 g/mol, XLogP of 5.61, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethynylpentacyclo[11.6.1.02,11.05,10.016,20]icosa-1(19),2(11),3,5(10),6,8,12,14,16(20),17-decaene is sourced from PubChem (CID 100965023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).