4-(3-phenylphenyl)-2-(10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine

C46H24N4OS — CID 163658311

IUPAC4-(3-phenylphenyl)-2-(10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3nc(-n4c5ccc6sc7cccc8c7c6c5c5c4ccc4c6ccccc6n8c45)nc4c3oc3ccccc34)c2)cc1
InChIInChI=1S/C46H24N4OS/c1-2-10-25(11-3-1)26-12-8-13-27(24-26)42-45-43(30-15-5-7-18-35(30)51-45)48-46(47-42)50-33-22-23-37-41-38-32(17-9-19-36(38)52-37)49-31-16-6-4-14-28(31)29-20-21-34(50)40(39(33)41)44(29)49/h1-24H
InChIKeyISDZXXJNJKZSDP-UHFFFAOYSA-N
MW680.79 g/mol
LogP12.61
Rot. Bonds3

About 4-(3-phenylphenyl)-2-(10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine

4-(3-phenylphenyl)-2-(10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 163658311) has the molecular formula C46H24N4OS and a molecular weight of 680.79 g/mol. Its IUPAC name is 4-(3-phenylphenyl)-2-(10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(3-phenylphenyl)-2-(10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID163658311
Molecular FormulaC46H24N4OS
Molecular Weight680.79 g/mol
Exact Mass680.17
IUPAC Name4-(3-phenylphenyl)-2-(10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3nc(-n4c5ccc6sc7cccc8c7c6c5c5c4ccc4c6ccccc6n8c45)nc4c3oc3ccccc34)c2)cc1
InChIInChI=1S/C46H24N4OS/c1-2-10-25(11-3-1)26-12-8-13-27(24-26)42-45-43(30-15-5-7-18-35(30)51-45)48-46(47-42)50-33-22-23-37-41-38-32(17-9-19-36(38)52-37)49-31-16-6-4-14-28(31)29-20-21-34(50)40(39(33)41)44(29)49/h1-24H
InChIKeyISDZXXJNJKZSDP-UHFFFAOYSA-N
XLogP12.61
TPSA48.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.79
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(3-phenylphenyl)-2-(10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylphenyl)-2-(10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-(3-phenylphenyl)-2-(10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 163658311) is 4-(3-phenylphenyl)-2-(10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-(3-phenylphenyl)-2-(10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-(3-phenylphenyl)-2-(10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2cccc(-c3nc(-n4c5ccc6sc7cccc8c7c6c5c5c4ccc4c6ccccc6n8c45)nc4c3oc3ccccc34)c2)cc1.
What is the InChIKey of 4-(3-phenylphenyl)-2-(10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is ISDZXXJNJKZSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H24N4OS/c1-2-10-25(11-3-1)26-12-8-13-27(24-26)42-45-43(30-15-5-7-18-35(30)51-45)48-46(47-42)50-33-22-23-37-41-38-32(17-9-19-36(38)52-37)49-31-16-6-4-14-28(31)29-20-21-34(50)40(39(33)41)44(29)49/h1-24H.
What are the key properties of 4-(3-phenylphenyl)-2-(10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine?
4-(3-phenylphenyl)-2-(10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 680.79 g/mol, XLogP of 12.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylphenyl)-2-(10-thia-15,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 163658311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).