1-(14-dibenzofuran-3-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[2,3-c]pyridine

C41H23N3OS — CID 122594916

IUPAC1-(14-dibenzofuran-3-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc2c(c1)oc1cc(-n3c4ccccc4c4c5c6ccccc6n(-c6nccc7c6sc6ccccc67)c5ccc43)ccc12
InChIInChI=1S/C41H23N3OS/c1-5-13-31-29(11-1)38-33(43(31)24-17-18-26-25-9-3-7-15-35(25)45-36(26)23-24)19-20-34-39(38)30-12-2-6-14-32(30)44(34)41-40-28(21-22-42-41)27-10-4-8-16-37(27)46-40/h1-23H
InChIKeyNNANTDDRKKZZEI-UHFFFAOYSA-N
MW605.72 g/mol
LogP11.54
Rot. Bonds2

About 1-(14-dibenzofuran-3-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[2,3-c]pyridine

1-(14-dibenzofuran-3-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 122594916) has the molecular formula C41H23N3OS and a molecular weight of 605.72 g/mol. Its IUPAC name is 1-(14-dibenzofuran-3-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-(14-dibenzofuran-3-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID122594916
Molecular FormulaC41H23N3OS
Molecular Weight605.72 g/mol
Exact Mass605.16
IUPAC Name1-(14-dibenzofuran-3-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc2c(c1)oc1cc(-n3c4ccccc4c4c5c6ccccc6n(-c6nccc7c6sc6ccccc67)c5ccc43)ccc12
InChIInChI=1S/C41H23N3OS/c1-5-13-31-29(11-1)38-33(43(31)24-17-18-26-25-9-3-7-15-35(25)45-36(26)23-24)19-20-34-39(38)30-12-2-6-14-32(30)44(34)41-40-28(21-22-42-41)27-10-4-8-16-37(27)46-40/h1-23H
InChIKeyNNANTDDRKKZZEI-UHFFFAOYSA-N
XLogP11.54
TPSA35.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.72
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(14-dibenzofuran-3-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[2,3-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(14-dibenzofuran-3-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1-(14-dibenzofuran-3-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[2,3-c]pyridine (CID 122594916) is 1-(14-dibenzofuran-3-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1-(14-dibenzofuran-3-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1-(14-dibenzofuran-3-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[2,3-c]pyridine is c1ccc2c(c1)oc1cc(-n3c4ccccc4c4c5c6ccccc6n(-c6nccc7c6sc6ccccc67)c5ccc43)ccc12.
What is the InChIKey of 1-(14-dibenzofuran-3-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is NNANTDDRKKZZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N3OS/c1-5-13-31-29(11-1)38-33(43(31)24-17-18-26-25-9-3-7-15-35(25)45-36(26)23-24)19-20-34-39(38)30-12-2-6-14-32(30)44(34)41-40-28(21-22-42-41)27-10-4-8-16-37(27)46-40/h1-23H.
What are the key properties of 1-(14-dibenzofuran-3-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[2,3-c]pyridine?
1-(14-dibenzofuran-3-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 605.72 g/mol, XLogP of 11.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(14-dibenzofuran-3-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 122594916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).