7-dodecyl-2-(2-naphthalen-2-ylethynyl)-[1]benzothiolo[5,4-e][1]benzothiole

C38H38S2 — CID 118374127

IUPAC7-dodecyl-2-(2-naphthalen-2-ylethynyl)-[1]benzothiolo[5,4-e][1]benzothiole
SMILESCCCCCCCCCCCCc1cc2c(ccc3c4cc(C#Cc5ccc6ccccc6c5)sc4ccc23)s1
InChIInChI=1S/C38H38S2/c1-2-3-4-5-6-7-8-9-10-11-16-31-26-35-33-22-24-38-36(34(33)21-23-37(35)39-31)27-32(40-38)20-18-28-17-19-29-14-12-13-15-30(29)25-28/h12-15,17,19,21-27H,2-11,16H2,1H3
InChIKeyVBZCYMYAWXNHBT-UHFFFAOYSA-N
MW558.86 g/mol
LogP12.29
Rot. Bonds11

About 7-dodecyl-2-(2-naphthalen-2-ylethynyl)-[1]benzothiolo[5,4-e][1]benzothiole

7-dodecyl-2-(2-naphthalen-2-ylethynyl)-[1]benzothiolo[5,4-e][1]benzothiole (PubChem CID 118374127) has the molecular formula C38H38S2 and a molecular weight of 558.86 g/mol. Its IUPAC name is 7-dodecyl-2-(2-naphthalen-2-ylethynyl)-[1]benzothiolo[5,4-e][1]benzothiole.

Molecular Properties

Compound Name7-dodecyl-2-(2-naphthalen-2-ylethynyl)-[1]benzothiolo[5,4-e][1]benzothiole
PubChem CID118374127
Molecular FormulaC38H38S2
Molecular Weight558.86 g/mol
Exact Mass558.24
IUPAC Name7-dodecyl-2-(2-naphthalen-2-ylethynyl)-[1]benzothiolo[5,4-e][1]benzothiole
SMILESCCCCCCCCCCCCc1cc2c(ccc3c4cc(C#Cc5ccc6ccccc6c5)sc4ccc23)s1
InChIInChI=1S/C38H38S2/c1-2-3-4-5-6-7-8-9-10-11-16-31-26-35-33-22-24-38-36(34(33)21-23-37(35)39-31)27-32(40-38)20-18-28-17-19-29-14-12-13-15-30(29)25-28/h12-15,17,19,21-27H,2-11,16H2,1H3
InChIKeyVBZCYMYAWXNHBT-UHFFFAOYSA-N
XLogP12.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.86
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-dodecyl-2-[2-(4-phenylphenyl)ethynyl]-[1]benzothiolo[5,4-e][1]benzothiole
CID 118374129
19-dodecyl-20-thiahexacyclo[12.11.0.02,11.04,9.015,23.017,21]pentacosa-1(14),2,4,6,8,10,12,15,17(21),18,22,24-dodecaene
CID 58411035
2-dodecyl-5-[2-[6-[2-(5-dodecylthiophen-2-yl)ethynyl]anthracen-2-yl]ethynyl]thiophene
CID 58131913
17-[2-(5-hexylthiophen-2-yl)ethynyl]-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140901555
7-nonyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58410769
6,18-di(undecyl)-5,17-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58411231
6,18-di(undecyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
CID 58411074
6,18-didecyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
CID 58411235
6,18-didodecyl-5,17-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58410775
17-[2-(4-decylphenyl)ethynyl]-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene
CID 89116997
7-[2-(4-hexylphenyl)ethynyl]-17-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140901572
2-hexylthiochromen-4-one
CID 102347360

Frequently Asked Questions

What is the IUPAC name of 7-dodecyl-2-(2-naphthalen-2-ylethynyl)-[1]benzothiolo[5,4-e][1]benzothiole?
The IUPAC name of 7-dodecyl-2-(2-naphthalen-2-ylethynyl)-[1]benzothiolo[5,4-e][1]benzothiole (CID 118374127) is 7-dodecyl-2-(2-naphthalen-2-ylethynyl)-[1]benzothiolo[5,4-e][1]benzothiole.
What is the SMILES notation for 7-dodecyl-2-(2-naphthalen-2-ylethynyl)-[1]benzothiolo[5,4-e][1]benzothiole?
The canonical SMILES for 7-dodecyl-2-(2-naphthalen-2-ylethynyl)-[1]benzothiolo[5,4-e][1]benzothiole is CCCCCCCCCCCCc1cc2c(ccc3c4cc(C#Cc5ccc6ccccc6c5)sc4ccc23)s1.
What is the InChIKey of 7-dodecyl-2-(2-naphthalen-2-ylethynyl)-[1]benzothiolo[5,4-e][1]benzothiole?
The InChIKey is VBZCYMYAWXNHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38S2/c1-2-3-4-5-6-7-8-9-10-11-16-31-26-35-33-22-24-38-36(34(33)21-23-37(35)39-31)27-32(40-38)20-18-28-17-19-29-14-12-13-15-30(29)25-28/h12-15,17,19,21-27H,2-11,16H2,1H3.
What are the key properties of 7-dodecyl-2-(2-naphthalen-2-ylethynyl)-[1]benzothiolo[5,4-e][1]benzothiole?
7-dodecyl-2-(2-naphthalen-2-ylethynyl)-[1]benzothiolo[5,4-e][1]benzothiole has a molecular weight of 558.86 g/mol, XLogP of 12.29, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-dodecyl-2-(2-naphthalen-2-ylethynyl)-[1]benzothiolo[5,4-e][1]benzothiole is sourced from PubChem (CID 118374127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).