2,14-bis[2-(1-adamantyl)ethynyl]-6,18-dithia-4,10,16,22-tetrazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,7,9,11,13,15,17(21),19,22-undecaene

C42H36N4S2 — CID 59467615

IUPAC2,14-bis[2-(1-adamantyl)ethynyl]-6,18-dithia-4,10,16,22-tetrazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,7,9,11,13,15,17(21),19,22-undecaene
SMILESC(#CC12CC3CC(CC(C3)C1)C2)c1c2cc3nc4ccsc4nc3c(C#CC34CC5CC(CC(C5)C3)C4)c2cc2nc3ccsc3nc12
InChIInChI=1S/C42H36N4S2/c1(5-41-17-23-9-24(18-41)11-25(10-23)19-41)29-31-15-36-38(46-40-34(44-36)4-8-48-40)30(2-6-42-20-26-12-27(21-42)14-28(13-26)22-42)32(31)16-35-37(29)45-39-33(43-35)3-7-47-39/h3-4,7-8,15-16,23-28H,9-14,17-22H2
InChIKeyFHCUVABCHRDZSO-UHFFFAOYSA-N
MW660.91 g/mol
LogP10.29
Rot. Bonds

About 2,14-bis[2-(1-adamantyl)ethynyl]-6,18-dithia-4,10,16,22-tetrazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,7,9,11,13,15,17(21),19,22-undecaene

2,14-bis[2-(1-adamantyl)ethynyl]-6,18-dithia-4,10,16,22-tetrazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,7,9,11,13,15,17(21),19,22-undecaene (PubChem CID 59467615) has the molecular formula C42H36N4S2 and a molecular weight of 660.91 g/mol. Its IUPAC name is 2,14-bis[2-(1-adamantyl)ethynyl]-6,18-dithia-4,10,16,22-tetrazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,7,9,11,13,15,17(21),19,22-undecaene.

Molecular Properties

Compound Name2,14-bis[2-(1-adamantyl)ethynyl]-6,18-dithia-4,10,16,22-tetrazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,7,9,11,13,15,17(21),19,22-undecaene
PubChem CID59467615
Molecular FormulaC42H36N4S2
Molecular Weight660.91 g/mol
Exact Mass660.24
IUPAC Name2,14-bis[2-(1-adamantyl)ethynyl]-6,18-dithia-4,10,16,22-tetrazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,7,9,11,13,15,17(21),19,22-undecaene
SMILESC(#CC12CC3CC(CC(C3)C1)C2)c1c2cc3nc4ccsc4nc3c(C#CC34CC5CC(CC(C5)C3)C4)c2cc2nc3ccsc3nc12
InChIInChI=1S/C42H36N4S2/c1(5-41-17-23-9-24(18-41)11-25(10-23)19-41)29-31-15-36-38(46-40-34(44-36)4-8-48-40)30(2-6-42-20-26-12-27(21-42)14-28(13-26)22-42)32(31)16-35-37(29)45-39-33(43-35)3-7-47-39/h3-4,7-8,15-16,23-28H,9-14,17-22H2
InChIKeyFHCUVABCHRDZSO-UHFFFAOYSA-N
XLogP10.29
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.91
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,14-bis[2-(1-adamantyl)ethynyl]-6,18-dithia-4,10,16,22-tetrazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,7,9,11,13,15,17(21),19,22-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,14-bis[2-(1-adamantyl)ethynyl]-6,18-dithia-4,10,16,22-tetrazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,7,9,11,13,15,17(21),19,22-undecaene?
The IUPAC name of 2,14-bis[2-(1-adamantyl)ethynyl]-6,18-dithia-4,10,16,22-tetrazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,7,9,11,13,15,17(21),19,22-undecaene (CID 59467615) is 2,14-bis[2-(1-adamantyl)ethynyl]-6,18-dithia-4,10,16,22-tetrazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,7,9,11,13,15,17(21),19,22-undecaene.
What is the SMILES notation for 2,14-bis[2-(1-adamantyl)ethynyl]-6,18-dithia-4,10,16,22-tetrazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,7,9,11,13,15,17(21),19,22-undecaene?
The canonical SMILES for 2,14-bis[2-(1-adamantyl)ethynyl]-6,18-dithia-4,10,16,22-tetrazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,7,9,11,13,15,17(21),19,22-undecaene is C(#CC12CC3CC(CC(C3)C1)C2)c1c2cc3nc4ccsc4nc3c(C#CC34CC5CC(CC(C5)C3)C4)c2cc2nc3ccsc3nc12.
What is the InChIKey of 2,14-bis[2-(1-adamantyl)ethynyl]-6,18-dithia-4,10,16,22-tetrazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,7,9,11,13,15,17(21),19,22-undecaene?
The InChIKey is FHCUVABCHRDZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N4S2/c1(5-41-17-23-9-24(18-41)11-25(10-23)19-41)29-31-15-36-38(46-40-34(44-36)4-8-48-40)30(2-6-42-20-26-12-27(21-42)14-28(13-26)22-42)32(31)16-35-37(29)45-39-33(43-35)3-7-47-39/h3-4,7-8,15-16,23-28H,9-14,17-22H2.
What are the key properties of 2,14-bis[2-(1-adamantyl)ethynyl]-6,18-dithia-4,10,16,22-tetrazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,7,9,11,13,15,17(21),19,22-undecaene?
2,14-bis[2-(1-adamantyl)ethynyl]-6,18-dithia-4,10,16,22-tetrazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,7,9,11,13,15,17(21),19,22-undecaene has a molecular weight of 660.91 g/mol, XLogP of 10.29, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,14-bis[2-(1-adamantyl)ethynyl]-6,18-dithia-4,10,16,22-tetrazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,7,9,11,13,15,17(21),19,22-undecaene is sourced from PubChem (CID 59467615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).