4-(3,5-diphenylphenyl)-2-(24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine

C49H28N4OS — CID 139310267

IUPAC4-(3,5-diphenylphenyl)-2-(24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-n4c5cccnc5c5c6ccccc6c6c7ccccc7sc6c54)nc4c3oc3ccccc34)c2)cc1
InChIInChI=1S/C49H28N4OS/c1-3-14-29(15-4-1)31-26-32(30-16-5-2-6-17-30)28-33(27-31)43-47-44(36-20-9-11-23-39(36)54-47)52-49(51-43)53-38-22-13-25-50-45(38)42-35-19-8-7-18-34(35)41-37-21-10-12-24-40(37)55-48(41)46(42)53/h1-28H
InChIKeySITMXADMBWQXIC-UHFFFAOYSA-N
MW720.86 g/mol
LogP13.39
Rot. Bonds4

About 4-(3,5-diphenylphenyl)-2-(24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine

4-(3,5-diphenylphenyl)-2-(24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 139310267) has the molecular formula C49H28N4OS and a molecular weight of 720.86 g/mol. Its IUPAC name is 4-(3,5-diphenylphenyl)-2-(24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(3,5-diphenylphenyl)-2-(24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID139310267
Molecular FormulaC49H28N4OS
Molecular Weight720.86 g/mol
Exact Mass720.20
IUPAC Name4-(3,5-diphenylphenyl)-2-(24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-n4c5cccnc5c5c6ccccc6c6c7ccccc7sc6c54)nc4c3oc3ccccc34)c2)cc1
InChIInChI=1S/C49H28N4OS/c1-3-14-29(15-4-1)31-26-32(30-16-5-2-6-17-30)28-33(27-31)43-47-44(36-20-9-11-23-39(36)54-47)52-49(51-43)53-38-22-13-25-50-45(38)42-35-19-8-7-18-34(35)41-37-21-10-12-24-40(37)55-48(41)46(42)53/h1-28H
InChIKeySITMXADMBWQXIC-UHFFFAOYSA-N
XLogP13.39
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.86
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(3,5-diphenylphenyl)-2-(24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-diphenylphenyl)-2-(24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-(3,5-diphenylphenyl)-2-(24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 139310267) is 4-(3,5-diphenylphenyl)-2-(24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-(3,5-diphenylphenyl)-2-(24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-(3,5-diphenylphenyl)-2-(24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-n4c5cccnc5c5c6ccccc6c6c7ccccc7sc6c54)nc4c3oc3ccccc34)c2)cc1.
What is the InChIKey of 4-(3,5-diphenylphenyl)-2-(24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is SITMXADMBWQXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N4OS/c1-3-14-29(15-4-1)31-26-32(30-16-5-2-6-17-30)28-33(27-31)43-47-44(36-20-9-11-23-39(36)54-47)52-49(51-43)53-38-22-13-25-50-45(38)42-35-19-8-7-18-34(35)41-37-21-10-12-24-40(37)55-48(41)46(42)53/h1-28H.
What are the key properties of 4-(3,5-diphenylphenyl)-2-(24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
4-(3,5-diphenylphenyl)-2-(24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 720.86 g/mol, XLogP of 13.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-diphenylphenyl)-2-(24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 139310267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).