2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[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-3-yl)-[1]benzofuro[2,3-d]pyrimidine

C49H29N5O — CID 118506441

IUPAC2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[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-3-yl)-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)c3c(n2)oc2c(-n4c5ccccc5c5cnc6c(ccc7c8ccccc8n(-c8ccccc8)c76)c54)cccc23)cc1
InChIInChI=1S/C49H29N5O/c1-4-15-30(16-5-1)43-42-36-23-14-26-41(47(36)55-49(42)52-48(51-43)31-17-6-2-7-18-31)54-40-25-13-11-22-34(40)38-29-50-44-37(45(38)54)28-27-35-33-21-10-12-24-39(33)53(46(35)44)32-19-8-3-9-20-32/h1-29H
InChIKeyNHWRCRTUPUKSBJ-UHFFFAOYSA-N
MW703.81 g/mol
LogP12.45
Rot. Bonds4

About 2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[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-3-yl)-[1]benzofuro[2,3-d]pyrimidine

2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[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-3-yl)-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 118506441) has the molecular formula C49H29N5O and a molecular weight of 703.81 g/mol. Its IUPAC name is 2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[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-3-yl)-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[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-3-yl)-[1]benzofuro[2,3-d]pyrimidine
PubChem CID118506441
Molecular FormulaC49H29N5O
Molecular Weight703.81 g/mol
Exact Mass703.24
IUPAC Name2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[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-3-yl)-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)c3c(n2)oc2c(-n4c5ccccc5c5cnc6c(ccc7c8ccccc8n(-c8ccccc8)c76)c54)cccc23)cc1
InChIInChI=1S/C49H29N5O/c1-4-15-30(16-5-1)43-42-36-23-14-26-41(47(36)55-49(42)52-48(51-43)31-17-6-2-7-18-31)54-40-25-13-11-22-34(40)38-29-50-44-37(45(38)54)28-27-35-33-21-10-12-24-39(33)53(46(35)44)32-19-8-3-9-20-32/h1-29H
InChIKeyNHWRCRTUPUKSBJ-UHFFFAOYSA-N
XLogP12.45
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.81
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[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-3-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-(15-phenyl-3,12,15-triazahexacyclo[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-3-yl)-[1]benzofuro[2,3-d]pyrimidine?
The IUPAC name of 2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[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-3-yl)-[1]benzofuro[2,3-d]pyrimidine (CID 118506441) is 2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[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-3-yl)-[1]benzofuro[2,3-d]pyrimidine.
What is the SMILES notation for 2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[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-3-yl)-[1]benzofuro[2,3-d]pyrimidine?
The canonical SMILES for 2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[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-3-yl)-[1]benzofuro[2,3-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)c3c(n2)oc2c(-n4c5ccccc5c5cnc6c(ccc7c8ccccc8n(-c8ccccc8)c76)c54)cccc23)cc1.
What is the InChIKey of 2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[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-3-yl)-[1]benzofuro[2,3-d]pyrimidine?
The InChIKey is NHWRCRTUPUKSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5O/c1-4-15-30(16-5-1)43-42-36-23-14-26-41(47(36)55-49(42)52-48(51-43)31-17-6-2-7-18-31)54-40-25-13-11-22-34(40)38-29-50-44-37(45(38)54)28-27-35-33-21-10-12-24-39(33)53(46(35)44)32-19-8-3-9-20-32/h1-29H.
What are the key properties of 2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[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-3-yl)-[1]benzofuro[2,3-d]pyrimidine?
2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[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-3-yl)-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 703.81 g/mol, XLogP of 12.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[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-3-yl)-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 118506441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).