4-naphthalen-1-yl-2-(9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-25-yl)-[1]benzofuro[3,2-d]pyrimidine

C43H23N3OS — CID 163663744

IUPAC4-naphthalen-1-yl-2-(9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-25-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(-c3nc(-c4nc5ccccc5c5c6ccccc6c6sc7ccccc7c6c45)nc4c3oc3ccccc34)cccc2c1
InChIInChI=1S/C43H23N3OS/c1-2-14-25-24(12-1)13-11-20-27(25)38-41-39(30-18-6-9-22-33(30)47-41)46-43(45-38)40-37-35(29-17-5-8-21-32(29)44-40)26-15-3-4-16-28(26)42-36(37)31-19-7-10-23-34(31)48-42/h1-23H
InChIKeyIWONNUUSRLBVJP-UHFFFAOYSA-N
MW629.74 g/mol
LogP12.09
Rot. Bonds2

About 4-naphthalen-1-yl-2-(9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-25-yl)-[1]benzofuro[3,2-d]pyrimidine

4-naphthalen-1-yl-2-(9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-25-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 163663744) has the molecular formula C43H23N3OS and a molecular weight of 629.74 g/mol. Its IUPAC name is 4-naphthalen-1-yl-2-(9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-25-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-naphthalen-1-yl-2-(9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-25-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID163663744
Molecular FormulaC43H23N3OS
Molecular Weight629.74 g/mol
Exact Mass629.16
IUPAC Name4-naphthalen-1-yl-2-(9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-25-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(-c3nc(-c4nc5ccccc5c5c6ccccc6c6sc7ccccc7c6c45)nc4c3oc3ccccc34)cccc2c1
InChIInChI=1S/C43H23N3OS/c1-2-14-25-24(12-1)13-11-20-27(25)38-41-39(30-18-6-9-22-33(30)47-41)46-43(45-38)40-37-35(29-17-5-8-21-32(29)44-40)26-15-3-4-16-28(26)42-36(37)31-19-7-10-23-34(31)48-42/h1-23H
InChIKeyIWONNUUSRLBVJP-UHFFFAOYSA-N
XLogP12.09
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.74
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-1-yl-2-(9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-25-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-naphthalen-1-yl-2-(9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-25-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 163663744) is 4-naphthalen-1-yl-2-(9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-25-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-naphthalen-1-yl-2-(9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-25-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-naphthalen-1-yl-2-(9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-25-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc2c(-c3nc(-c4nc5ccccc5c5c6ccccc6c6sc7ccccc7c6c45)nc4c3oc3ccccc34)cccc2c1.
What is the InChIKey of 4-naphthalen-1-yl-2-(9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-25-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is IWONNUUSRLBVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H23N3OS/c1-2-14-25-24(12-1)13-11-20-27(25)38-41-39(30-18-6-9-22-33(30)47-41)46-43(45-38)40-37-35(29-17-5-8-21-32(29)44-40)26-15-3-4-16-28(26)42-36(37)31-19-7-10-23-34(31)48-42/h1-23H.
What are the key properties of 4-naphthalen-1-yl-2-(9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-25-yl)-[1]benzofuro[3,2-d]pyrimidine?
4-naphthalen-1-yl-2-(9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-25-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 629.74 g/mol, XLogP of 12.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-1-yl-2-(9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-25-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 163663744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).