2-naphthalen-1-yl-4-(15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-11-yl)-[1]benzofuro[3,2-d]pyrimidine

C44H24N4OS — CID 130398153

IUPAC2-naphthalen-1-yl-4-(15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-11-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(-c3nc(-n4c5ccccc5c5cc6c(cc54)sc4c6ccc5c6ccccc6[nH]c54)c4oc5ccccc5c4n3)cccc2c1
InChIInChI=1S/C44H24N4OS/c1-2-12-25-24(10-1)11-9-16-30(25)43-46-39-31-15-5-8-19-37(31)49-41(39)44(47-43)48-35-18-7-4-14-27(35)32-22-33-29-21-20-28-26-13-3-6-17-34(26)45-40(28)42(29)50-38(33)23-36(32)48/h1-23,45H
InChIKeyFTLFHUPHKZGXTK-UHFFFAOYSA-N
MW656.77 g/mol
LogP12.30
Rot. Bonds2

About 2-naphthalen-1-yl-4-(15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-11-yl)-[1]benzofuro[3,2-d]pyrimidine

2-naphthalen-1-yl-4-(15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-11-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 130398153) has the molecular formula C44H24N4OS and a molecular weight of 656.77 g/mol. Its IUPAC name is 2-naphthalen-1-yl-4-(15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-11-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-naphthalen-1-yl-4-(15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-11-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID130398153
Molecular FormulaC44H24N4OS
Molecular Weight656.77 g/mol
Exact Mass656.17
IUPAC Name2-naphthalen-1-yl-4-(15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-11-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(-c3nc(-n4c5ccccc5c5cc6c(cc54)sc4c6ccc5c6ccccc6[nH]c54)c4oc5ccccc5c4n3)cccc2c1
InChIInChI=1S/C44H24N4OS/c1-2-12-25-24(10-1)11-9-16-30(25)43-46-39-31-15-5-8-19-37(31)49-41(39)44(47-43)48-35-18-7-4-14-27(35)32-22-33-29-21-20-28-26-13-3-6-17-34(26)45-40(28)42(29)50-38(33)23-36(32)48/h1-23,45H
InChIKeyFTLFHUPHKZGXTK-UHFFFAOYSA-N
XLogP12.30
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.77
LogP ≤ 512.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-naphthalen-1-yl-4-(15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-11-yl)-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-4-(15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-11-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-naphthalen-1-yl-4-(15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-11-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 130398153) is 2-naphthalen-1-yl-4-(15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-11-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-naphthalen-1-yl-4-(15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-11-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-naphthalen-1-yl-4-(15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-11-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc2c(-c3nc(-n4c5ccccc5c5cc6c(cc54)sc4c6ccc5c6ccccc6[nH]c54)c4oc5ccccc5c4n3)cccc2c1.
What is the InChIKey of 2-naphthalen-1-yl-4-(15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-11-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is FTLFHUPHKZGXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N4OS/c1-2-12-25-24(10-1)11-9-16-30(25)43-46-39-31-15-5-8-19-37(31)49-41(39)44(47-43)48-35-18-7-4-14-27(35)32-22-33-29-21-20-28-26-13-3-6-17-34(26)45-40(28)42(29)50-38(33)23-36(32)48/h1-23,45H.
What are the key properties of 2-naphthalen-1-yl-4-(15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-11-yl)-[1]benzofuro[3,2-d]pyrimidine?
2-naphthalen-1-yl-4-(15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-11-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 656.77 g/mol, XLogP of 12.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-4-(15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-11-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 130398153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).