14,15-dihexadecyl-5,8-dithia-3,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,7(11),9,13,15-heptaene

C44H70N2S2 — CID 70798145

IUPAC14,15-dihexadecyl-5,8-dithia-3,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,7(11),9,13,15-heptaene
SMILESCCCCCCCCCCCCCCCCc1cc2c(cc1CCCCCCCCCCCCCCCC)c1ncsc1c1scnc21
InChIInChI=1S/C44H70N2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-33-39-40(42-44(48-36-46-42)43-41(39)45-35-47-43)34-38(37)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36H,3-32H2,1-2H3
InChIKeyWRCGQGKNVPOSOO-UHFFFAOYSA-N
MW691.19 g/mol
LogP16.11
Rot. Bonds30

About 14,15-dihexadecyl-5,8-dithia-3,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,7(11),9,13,15-heptaene

14,15-dihexadecyl-5,8-dithia-3,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,7(11),9,13,15-heptaene (PubChem CID 70798145) has the molecular formula C44H70N2S2 and a molecular weight of 691.19 g/mol. Its IUPAC name is 14,15-dihexadecyl-5,8-dithia-3,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,7(11),9,13,15-heptaene.

Molecular Properties

Compound Name14,15-dihexadecyl-5,8-dithia-3,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,7(11),9,13,15-heptaene
PubChem CID70798145
Molecular FormulaC44H70N2S2
Molecular Weight691.19 g/mol
Exact Mass690.50
IUPAC Name14,15-dihexadecyl-5,8-dithia-3,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,7(11),9,13,15-heptaene
SMILESCCCCCCCCCCCCCCCCc1cc2c(cc1CCCCCCCCCCCCCCCC)c1ncsc1c1scnc21
InChIInChI=1S/C44H70N2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-33-39-40(42-44(48-36-46-42)43-41(39)45-35-47-43)34-38(37)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36H,3-32H2,1-2H3
InChIKeyWRCGQGKNVPOSOO-UHFFFAOYSA-N
XLogP16.11
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.19
LogP ≤ 516.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 14,15-dihexadecyl-5,8-dithia-3,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,7(11),9,13,15-heptaene with MolForge

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Related Compounds

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2,5-dichloro-3-hexylpyridine
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4,7-didodecyl-1,10-phenanthroline
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4,7-di(tridecyl)-1,10-phenanthroline
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Frequently Asked Questions

What is the IUPAC name of 14,15-dihexadecyl-5,8-dithia-3,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,7(11),9,13,15-heptaene?
The IUPAC name of 14,15-dihexadecyl-5,8-dithia-3,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,7(11),9,13,15-heptaene (CID 70798145) is 14,15-dihexadecyl-5,8-dithia-3,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,7(11),9,13,15-heptaene.
What is the SMILES notation for 14,15-dihexadecyl-5,8-dithia-3,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,7(11),9,13,15-heptaene?
The canonical SMILES for 14,15-dihexadecyl-5,8-dithia-3,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,7(11),9,13,15-heptaene is CCCCCCCCCCCCCCCCc1cc2c(cc1CCCCCCCCCCCCCCCC)c1ncsc1c1scnc21.
What is the InChIKey of 14,15-dihexadecyl-5,8-dithia-3,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,7(11),9,13,15-heptaene?
The InChIKey is WRCGQGKNVPOSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H70N2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-33-39-40(42-44(48-36-46-42)43-41(39)45-35-47-43)34-38(37)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36H,3-32H2,1-2H3.
What are the key properties of 14,15-dihexadecyl-5,8-dithia-3,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,7(11),9,13,15-heptaene?
14,15-dihexadecyl-5,8-dithia-3,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,7(11),9,13,15-heptaene has a molecular weight of 691.19 g/mol, XLogP of 16.11, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14,15-dihexadecyl-5,8-dithia-3,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,7(11),9,13,15-heptaene is sourced from PubChem (CID 70798145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).