7-[2-(4-methylphenyl)ethynyl]-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene

C29H18S — CID 89117119

IUPAC7-[2-(4-methylphenyl)ethynyl]-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene
SMILESCc1ccc(C#Cc2cc3ccc4c5cc6ccccc6cc5ccc4c3s2)cc1
InChIInChI=1S/C29H18S/c1-19-6-8-20(9-7-19)10-13-25-17-24-12-14-26-27(29(24)30-25)15-11-23-16-21-4-2-3-5-22(21)18-28(23)26/h2-9,11-12,14-18H,1H3
InChIKeyUZMOYOXYVCSYDO-UHFFFAOYSA-N
MW398.53 g/mol
LogP8.07
Rot. Bonds

About 7-[2-(4-methylphenyl)ethynyl]-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene

7-[2-(4-methylphenyl)ethynyl]-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene (PubChem CID 89117119) has the molecular formula C29H18S and a molecular weight of 398.53 g/mol. Its IUPAC name is 7-[2-(4-methylphenyl)ethynyl]-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene.

Molecular Properties

Compound Name7-[2-(4-methylphenyl)ethynyl]-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene
PubChem CID89117119
Molecular FormulaC29H18S
Molecular Weight398.53 g/mol
Exact Mass398.11
IUPAC Name7-[2-(4-methylphenyl)ethynyl]-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene
SMILESCc1ccc(C#Cc2cc3ccc4c5cc6ccccc6cc5ccc4c3s2)cc1
InChIInChI=1S/C29H18S/c1-19-6-8-20(9-7-19)10-13-25-17-24-12-14-26-27(29(24)30-25)15-11-23-16-21-4-2-3-5-22(21)18-28(23)26/h2-9,11-12,14-18H,1H3
InChIKeyUZMOYOXYVCSYDO-UHFFFAOYSA-N
XLogP8.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 58.07
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'}

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Related Compounds

6,16-bis[2-(4-methylphenyl)ethynyl]-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene
CID 122646801
2,9-bis[2-(4-methylphenyl)ethynyl]pentacene
CID 59146857
2,6-bis[2-(4-methylphenyl)ethynyl]anthracene
CID 59146732
octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
CID 12657600
7-(2-phenylethenyl)-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene
CID 123942488
7,20-bis(4-methylphenyl)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene
CID 58411439
3-methyl-2,5-bis[2-(4-methylphenyl)ethynyl]thiophene
CID 59197258
3,4-dimethylbenzo[a]anthracene
CID 154377924
2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole
CID 156519942
2-methyl-5-[2-[6-[2-(5-methylthiophen-2-yl)ethynyl]naphthalen-2-yl]ethynyl]thiophene
CID 58131936
7-methyl-2-[2-(4-methylphenyl)ethynyl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 143875532
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

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-methylphenyl)ethynyl]-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene?
The IUPAC name of 7-[2-(4-methylphenyl)ethynyl]-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene (CID 89117119) is 7-[2-(4-methylphenyl)ethynyl]-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene.
What is the SMILES notation for 7-[2-(4-methylphenyl)ethynyl]-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene?
The canonical SMILES for 7-[2-(4-methylphenyl)ethynyl]-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene is Cc1ccc(C#Cc2cc3ccc4c5cc6ccccc6cc5ccc4c3s2)cc1.
What is the InChIKey of 7-[2-(4-methylphenyl)ethynyl]-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene?
The InChIKey is UZMOYOXYVCSYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18S/c1-19-6-8-20(9-7-19)10-13-25-17-24-12-14-26-27(29(24)30-25)15-11-23-16-21-4-2-3-5-22(21)18-28(23)26/h2-9,11-12,14-18H,1H3.
What are the key properties of 7-[2-(4-methylphenyl)ethynyl]-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene?
7-[2-(4-methylphenyl)ethynyl]-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene has a molecular weight of 398.53 g/mol, XLogP of 8.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-methylphenyl)ethynyl]-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene is sourced from PubChem (CID 89117119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).