7-ethynyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene

C22H12S — CID 89116989

IUPAC7-ethynyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene
SMILESC#Cc1cc2c(ccc3c4cc5ccccc5cc4ccc23)s1
InChIInChI=1S/C22H12S/c1-2-17-13-21-19-8-7-16-11-14-5-3-4-6-15(14)12-20(16)18(19)9-10-22(21)23-17/h1,3-13H
InChIKeyYIMBJCGKYOKLIN-UHFFFAOYSA-N
MW308.41 g/mol
LogP6.34
Rot. Bonds

About 7-ethynyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene

7-ethynyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene (PubChem CID 89116989) has the molecular formula C22H12S and a molecular weight of 308.41 g/mol. Its IUPAC name is 7-ethynyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene.

Molecular Properties

Compound Name7-ethynyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene
PubChem CID89116989
Molecular FormulaC22H12S
Molecular Weight308.41 g/mol
Exact Mass308.07
IUPAC Name7-ethynyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene
SMILESC#Cc1cc2c(ccc3c4cc5ccccc5cc4ccc23)s1
InChIInChI=1S/C22H12S/c1-2-17-13-21-19-8-7-16-11-14-5-3-4-6-15(14)12-20(16)18(19)9-10-22(21)23-17/h1,3-13H
InChIKeyYIMBJCGKYOKLIN-UHFFFAOYSA-N
XLogP6.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.41
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-ethynyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene with MolForge

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Related Compounds

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CID 12657600
7-but-1-enyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene
CID 123811488
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heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
dodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene
CID 140743025
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CID 155409375
3-(7-pentaphen-3-ylnaphthalen-2-yl)pentaphene
CID 59805099

Frequently Asked Questions

What is the IUPAC name of 7-ethynyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene?
The IUPAC name of 7-ethynyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene (CID 89116989) is 7-ethynyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene.
What is the SMILES notation for 7-ethynyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene?
The canonical SMILES for 7-ethynyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene is C#Cc1cc2c(ccc3c4cc5ccccc5cc4ccc23)s1.
What is the InChIKey of 7-ethynyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene?
The InChIKey is YIMBJCGKYOKLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12S/c1-2-17-13-21-19-8-7-16-11-14-5-3-4-6-15(14)12-20(16)18(19)9-10-22(21)23-17/h1,3-13H.
What are the key properties of 7-ethynyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene?
7-ethynyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene has a molecular weight of 308.41 g/mol, XLogP of 6.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethynyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene is sourced from PubChem (CID 89116989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).