8-pyridin-2-yl-22-(6-thieno[3,2-b]thiophen-5-ylnaphthalen-2-yl)-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1,3,5,9(18),10,12(17),14,16(21),19-nonaene

C41H23N3S2 — CID 90250071

IUPAC8-pyridin-2-yl-22-(6-thieno[3,2-b]thiophen-5-ylnaphthalen-2-yl)-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1,3,5,9(18),10,12(17),14,16(21),19-nonaene
SMILESC1=CC2c3c4c(ccc5c4c4c(n(-c6ccc7cc(-c8cc9sccc9s8)ccc7c6)c6ccc1c3c46)=CC5)N2c1ccccn1
InChIInChI=1S/C41H23N3S2/c1-2-17-42-35(3-1)44-30-14-9-22-7-12-28-38-36(22)40(30)41-31(44)15-10-23-8-13-29(39(38)37(23)41)43(28)27-11-6-24-19-26(5-4-25(24)20-27)33-21-34-32(46-33)16-18-45-34/h1-7,9-21,30H,8H2
InChIKeyWSERPFZOAXFSCC-UHFFFAOYSA-N
MW621.79 g/mol
LogP10.70
Rot. Bonds3

About 8-pyridin-2-yl-22-(6-thieno[3,2-b]thiophen-5-ylnaphthalen-2-yl)-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1,3,5,9(18),10,12(17),14,16(21),19-nonaene

8-pyridin-2-yl-22-(6-thieno[3,2-b]thiophen-5-ylnaphthalen-2-yl)-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1,3,5,9(18),10,12(17),14,16(21),19-nonaene (PubChem CID 90250071) has the molecular formula C41H23N3S2 and a molecular weight of 621.79 g/mol. Its IUPAC name is 8-pyridin-2-yl-22-(6-thieno[3,2-b]thiophen-5-ylnaphthalen-2-yl)-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1,3,5,9(18),10,12(17),14,16(21),19-nonaene.

Molecular Properties

Compound Name8-pyridin-2-yl-22-(6-thieno[3,2-b]thiophen-5-ylnaphthalen-2-yl)-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1,3,5,9(18),10,12(17),14,16(21),19-nonaene
PubChem CID90250071
Molecular FormulaC41H23N3S2
Molecular Weight621.79 g/mol
Exact Mass621.13
IUPAC Name8-pyridin-2-yl-22-(6-thieno[3,2-b]thiophen-5-ylnaphthalen-2-yl)-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1,3,5,9(18),10,12(17),14,16(21),19-nonaene
SMILESC1=CC2c3c4c(ccc5c4c4c(n(-c6ccc7cc(-c8cc9sccc9s8)ccc7c6)c6ccc1c3c46)=CC5)N2c1ccccn1
InChIInChI=1S/C41H23N3S2/c1-2-17-42-35(3-1)44-30-14-9-22-7-12-28-38-36(22)40(30)41-31(44)15-10-23-8-13-29(39(38)37(23)41)43(28)27-11-6-24-19-26(5-4-25(24)20-27)33-21-34-32(46-33)16-18-45-34/h1-7,9-21,30H,8H2
InChIKeyWSERPFZOAXFSCC-UHFFFAOYSA-N
XLogP10.70
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.79
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-pyridin-2-yl-22-(6-thieno[3,2-b]thiophen-5-ylnaphthalen-2-yl)-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1,3,5,9(18),10,12(17),14,16(21),19-nonaene?
The IUPAC name of 8-pyridin-2-yl-22-(6-thieno[3,2-b]thiophen-5-ylnaphthalen-2-yl)-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1,3,5,9(18),10,12(17),14,16(21),19-nonaene (CID 90250071) is 8-pyridin-2-yl-22-(6-thieno[3,2-b]thiophen-5-ylnaphthalen-2-yl)-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1,3,5,9(18),10,12(17),14,16(21),19-nonaene.
What is the SMILES notation for 8-pyridin-2-yl-22-(6-thieno[3,2-b]thiophen-5-ylnaphthalen-2-yl)-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1,3,5,9(18),10,12(17),14,16(21),19-nonaene?
The canonical SMILES for 8-pyridin-2-yl-22-(6-thieno[3,2-b]thiophen-5-ylnaphthalen-2-yl)-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1,3,5,9(18),10,12(17),14,16(21),19-nonaene is C1=CC2c3c4c(ccc5c4c4c(n(-c6ccc7cc(-c8cc9sccc9s8)ccc7c6)c6ccc1c3c46)=CC5)N2c1ccccn1.
What is the InChIKey of 8-pyridin-2-yl-22-(6-thieno[3,2-b]thiophen-5-ylnaphthalen-2-yl)-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1,3,5,9(18),10,12(17),14,16(21),19-nonaene?
The InChIKey is WSERPFZOAXFSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N3S2/c1-2-17-42-35(3-1)44-30-14-9-22-7-12-28-38-36(22)40(30)41-31(44)15-10-23-8-13-29(39(38)37(23)41)43(28)27-11-6-24-19-26(5-4-25(24)20-27)33-21-34-32(46-33)16-18-45-34/h1-7,9-21,30H,8H2.
What are the key properties of 8-pyridin-2-yl-22-(6-thieno[3,2-b]thiophen-5-ylnaphthalen-2-yl)-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1,3,5,9(18),10,12(17),14,16(21),19-nonaene?
8-pyridin-2-yl-22-(6-thieno[3,2-b]thiophen-5-ylnaphthalen-2-yl)-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1,3,5,9(18),10,12(17),14,16(21),19-nonaene has a molecular weight of 621.79 g/mol, XLogP of 10.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pyridin-2-yl-22-(6-thieno[3,2-b]thiophen-5-ylnaphthalen-2-yl)-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1,3,5,9(18),10,12(17),14,16(21),19-nonaene is sourced from PubChem (CID 90250071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).