2,4-diphenyl-8-(3-thia-12,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine

C43H24N4OS — CID 118506491

IUPAC2,4-diphenyl-8-(3-thia-12,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)c3c(n2)oc2c(-n4c5ccccc5c5ccc6c(ncc7c8ccccc8sc76)c54)cccc23)cc1
InChIInChI=1S/C43H24N4OS/c1-3-12-25(13-4-1)37-36-30-18-11-20-34(40(30)48-43(36)46-42(45-37)26-14-5-2-6-15-26)47-33-19-9-7-16-27(33)29-22-23-31-38(39(29)47)44-24-32-28-17-8-10-21-35(28)49-41(31)32/h1-24H
InChIKeySGVQCDXTHPAEKK-UHFFFAOYSA-N
MW644.76 g/mol
LogP11.72
Rot. Bonds3

About 2,4-diphenyl-8-(3-thia-12,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine

2,4-diphenyl-8-(3-thia-12,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 118506491) has the molecular formula C43H24N4OS and a molecular weight of 644.76 g/mol. Its IUPAC name is 2,4-diphenyl-8-(3-thia-12,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-8-(3-thia-12,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine
PubChem CID118506491
Molecular FormulaC43H24N4OS
Molecular Weight644.76 g/mol
Exact Mass644.17
IUPAC Name2,4-diphenyl-8-(3-thia-12,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)c3c(n2)oc2c(-n4c5ccccc5c5ccc6c(ncc7c8ccccc8sc76)c54)cccc23)cc1
InChIInChI=1S/C43H24N4OS/c1-3-12-25(13-4-1)37-36-30-18-11-20-34(40(30)48-43(36)46-42(45-37)26-14-5-2-6-15-26)47-33-19-9-7-16-27(33)29-22-23-31-38(39(29)47)44-24-32-28-17-8-10-21-35(28)49-41(31)32/h1-24H
InChIKeySGVQCDXTHPAEKK-UHFFFAOYSA-N
XLogP11.72
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.76
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,4-diphenyl-8-(3-thia-12,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-8-(3-thia-12,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine?
The IUPAC name of 2,4-diphenyl-8-(3-thia-12,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine (CID 118506491) is 2,4-diphenyl-8-(3-thia-12,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine.
What is the SMILES notation for 2,4-diphenyl-8-(3-thia-12,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine?
The canonical SMILES for 2,4-diphenyl-8-(3-thia-12,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)c3c(n2)oc2c(-n4c5ccccc5c5ccc6c(ncc7c8ccccc8sc76)c54)cccc23)cc1.
What is the InChIKey of 2,4-diphenyl-8-(3-thia-12,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine?
The InChIKey is SGVQCDXTHPAEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24N4OS/c1-3-12-25(13-4-1)37-36-30-18-11-20-34(40(30)48-43(36)46-42(45-37)26-14-5-2-6-15-26)47-33-19-9-7-16-27(33)29-22-23-31-38(39(29)47)44-24-32-28-17-8-10-21-35(28)49-41(31)32/h1-24H.
What are the key properties of 2,4-diphenyl-8-(3-thia-12,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine?
2,4-diphenyl-8-(3-thia-12,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 644.76 g/mol, XLogP of 11.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-8-(3-thia-12,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 118506491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).