5,14-dithiophen-2-yl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene

C28H15NS2 — CID 87359373

IUPAC5,14-dithiophen-2-yl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene
SMILESc1csc(-c2cc3cccc4c5c(-c6cccs6)ccc6ccc7[nH]c2c(c34)c7c65)c1
InChIInChI=1S/C28H15NS2/c1-4-16-14-19(22-7-3-13-31-22)28-27-23(16)18(5-1)25-17(21-6-2-12-30-21)10-8-15-9-11-20(29-28)26(27)24(15)25/h1-14,29H
InChIKeyJXGXJHZPEKODRB-UHFFFAOYSA-N
MW429.57 g/mol
LogP9.11
Rot. Bonds2

About 5,14-dithiophen-2-yl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene

5,14-dithiophen-2-yl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene (PubChem CID 87359373) has the molecular formula C28H15NS2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 5,14-dithiophen-2-yl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene.

Molecular Properties

Compound Name5,14-dithiophen-2-yl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene
PubChem CID87359373
Molecular FormulaC28H15NS2
Molecular Weight429.57 g/mol
Exact Mass429.06
IUPAC Name5,14-dithiophen-2-yl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene
SMILESc1csc(-c2cc3cccc4c5c(-c6cccs6)ccc6ccc7[nH]c2c(c34)c7c65)c1
InChIInChI=1S/C28H15NS2/c1-4-16-14-19(22-7-3-13-31-22)28-27-23(16)18(5-1)25-17(21-6-2-12-30-21)10-8-15-9-11-20(29-28)26(27)24(15)25/h1-14,29H
InChIKeyJXGXJHZPEKODRB-UHFFFAOYSA-N
XLogP9.11
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.57
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,14-dithiophen-2-yl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene?
The IUPAC name of 5,14-dithiophen-2-yl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene (CID 87359373) is 5,14-dithiophen-2-yl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene.
What is the SMILES notation for 5,14-dithiophen-2-yl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene?
The canonical SMILES for 5,14-dithiophen-2-yl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene is c1csc(-c2cc3cccc4c5c(-c6cccs6)ccc6ccc7[nH]c2c(c34)c7c65)c1.
What is the InChIKey of 5,14-dithiophen-2-yl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene?
The InChIKey is JXGXJHZPEKODRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15NS2/c1-4-16-14-19(22-7-3-13-31-22)28-27-23(16)18(5-1)25-17(21-6-2-12-30-21)10-8-15-9-11-20(29-28)26(27)24(15)25/h1-14,29H.
What are the key properties of 5,14-dithiophen-2-yl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene?
5,14-dithiophen-2-yl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene has a molecular weight of 429.57 g/mol, XLogP of 9.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,14-dithiophen-2-yl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene is sourced from PubChem (CID 87359373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).