7-dodecyl-2-[2-(4-phenylphenyl)ethynyl]-[1]benzothiolo[5,4-e][1]benzothiole

C40H40S2 — CID 118374129

IUPAC7-dodecyl-2-[2-(4-phenylphenyl)ethynyl]-[1]benzothiolo[5,4-e][1]benzothiole
SMILESCCCCCCCCCCCCc1cc2c(ccc3c4cc(C#Cc5ccc(-c6ccccc6)cc5)sc4ccc23)s1
InChIInChI=1S/C40H40S2/c1-2-3-4-5-6-7-8-9-10-14-17-33-28-37-35-25-27-40-38(36(35)24-26-39(37)41-33)29-34(42-40)23-20-30-18-21-32(22-19-30)31-15-12-11-13-16-31/h11-13,15-16,18-19,21-22,24-29H,2-10,14,17H2,1H3
InChIKeyPGNYYEADXKCRJX-UHFFFAOYSA-N
MW584.89 g/mol
LogP12.80
Rot. Bonds12

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

7-dodecyl-2-[2-(4-phenylphenyl)ethynyl]-[1]benzothiolo[5,4-e][1]benzothiole (PubChem CID 118374129) has the molecular formula C40H40S2 and a molecular weight of 584.89 g/mol. Its IUPAC name is 7-dodecyl-2-[2-(4-phenylphenyl)ethynyl]-[1]benzothiolo[5,4-e][1]benzothiole.

Molecular Properties

Compound Name7-dodecyl-2-[2-(4-phenylphenyl)ethynyl]-[1]benzothiolo[5,4-e][1]benzothiole
PubChem CID118374129
Molecular FormulaC40H40S2
Molecular Weight584.89 g/mol
Exact Mass584.26
IUPAC Name7-dodecyl-2-[2-(4-phenylphenyl)ethynyl]-[1]benzothiolo[5,4-e][1]benzothiole
SMILESCCCCCCCCCCCCc1cc2c(ccc3c4cc(C#Cc5ccc(-c6ccccc6)cc5)sc4ccc23)s1
InChIInChI=1S/C40H40S2/c1-2-3-4-5-6-7-8-9-10-14-17-33-28-37-35-25-27-40-38(36(35)24-26-39(37)41-33)29-34(42-40)23-20-30-18-21-32(22-19-30)31-15-12-11-13-16-31/h11-13,15-16,18-19,21-22,24-29H,2-10,14,17H2,1H3
InChIKeyPGNYYEADXKCRJX-UHFFFAOYSA-N
XLogP12.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.89
LogP ≤ 512.80
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-naphthalen-2-ylethynyl)-[1]benzothiolo[5,4-e][1]benzothiole
CID 118374127
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
9-[2-(4-octylphenyl)ethynyl]-10-[2-[4-[4-[2-[10-[2-(4-octylphenyl)ethynyl]anthracen-9-yl]ethynyl]phenyl]phenyl]ethynyl]anthracene
CID 102359102
2,4,6,8-tetrakis[2-(4-hexylphenyl)ethynyl]thieno[2,3-f][1]benzothiole
CID 102440068
2-[3,5-bis[2-(4-nonylphenyl)ethynyl]thiophen-2-yl]-3,5-bis[2-(4-nonylphenyl)ethynyl]thiophene
CID 122209621
7-hexyl-2-(2-phenylethynyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 118227939
12-[2-(4-pentylphenyl)ethynyl]-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene
CID 102493863
2-hexylthiochromen-4-one
CID 102347360
7-bromo-2-decyl-6-(2-phenylethynyl)benzo[f][1]benzothiole
CID 153456415
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
2,5-dioctylthieno[3,2-b]thiophene
CID 139270896
7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049058

Frequently Asked Questions

What is the IUPAC name of 7-dodecyl-2-[2-(4-phenylphenyl)ethynyl]-[1]benzothiolo[5,4-e][1]benzothiole?
The IUPAC name of 7-dodecyl-2-[2-(4-phenylphenyl)ethynyl]-[1]benzothiolo[5,4-e][1]benzothiole (CID 118374129) is 7-dodecyl-2-[2-(4-phenylphenyl)ethynyl]-[1]benzothiolo[5,4-e][1]benzothiole.
What is the SMILES notation for 7-dodecyl-2-[2-(4-phenylphenyl)ethynyl]-[1]benzothiolo[5,4-e][1]benzothiole?
The canonical SMILES for 7-dodecyl-2-[2-(4-phenylphenyl)ethynyl]-[1]benzothiolo[5,4-e][1]benzothiole is CCCCCCCCCCCCc1cc2c(ccc3c4cc(C#Cc5ccc(-c6ccccc6)cc5)sc4ccc23)s1.
What is the InChIKey of 7-dodecyl-2-[2-(4-phenylphenyl)ethynyl]-[1]benzothiolo[5,4-e][1]benzothiole?
The InChIKey is PGNYYEADXKCRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40S2/c1-2-3-4-5-6-7-8-9-10-14-17-33-28-37-35-25-27-40-38(36(35)24-26-39(37)41-33)29-34(42-40)23-20-30-18-21-32(22-19-30)31-15-12-11-13-16-31/h11-13,15-16,18-19,21-22,24-29H,2-10,14,17H2,1H3.
What are the key properties of 7-dodecyl-2-[2-(4-phenylphenyl)ethynyl]-[1]benzothiolo[5,4-e][1]benzothiole?
7-dodecyl-2-[2-(4-phenylphenyl)ethynyl]-[1]benzothiolo[5,4-e][1]benzothiole has a molecular weight of 584.89 g/mol, XLogP of 12.80, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-dodecyl-2-[2-(4-phenylphenyl)ethynyl]-[1]benzothiolo[5,4-e][1]benzothiole is sourced from PubChem (CID 118374129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).