10-phenyl-2-[4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenoxazine

C50H28N4O2S — CID 130222735

About 10-phenyl-2-[4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenoxazine

10-phenyl-2-[4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenoxazine (PubChem CID 130222735) has the molecular formula C50H28N4O2S and a molecular weight of 748.87 g/mol. Its IUPAC name is 10-phenyl-2-[4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenoxazine.

Molecular Properties

• Compound Name: 10-phenyl-2-[4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenoxazine
• PubChem CID: 130222735
• Molecular Formula: C50H28N4O2S
• Molecular Weight: 748.87 g/mol
• Exact Mass: 748.19
• IUPAC Name: 10-phenyl-2-[4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenoxazine
• SMILES: c1ccc(N2c3ccccc3Oc3ccc(-c4nc(-n5c6ccccc6c6c7ccccc7c7c8ccccc8sc7c65)c5oc6ccccc6c5n4)cc32)cc1
• InChI: InChI=1S/C50H28N4O2S/c1-2-14-30(15-3-1)53-37-22-10-12-24-40(37)55-41-27-26-29(28-38(41)53)49-51-45-34-19-7-11-23-39(34)56-47(45)50(52-49)54-36-21-9-6-18-33(36)43-31-16-4-5-17-32(31)44-35-20-8-13-25-42(35)57-48(44)46(43)54/h1-28H
• InChIKey: SGPIQNFXFOLETI-UHFFFAOYSA-N
• XLogP: 14.24
• TPSA: 56.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.87
LogP ≤ 5	14.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 10-phenyl-2-[4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenoxazine?

The IUPAC name of 10-phenyl-2-[4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenoxazine (CID 130222735) is 10-phenyl-2-[4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenoxazine.

What is the SMILES notation for 10-phenyl-2-[4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenoxazine?

The canonical SMILES for 10-phenyl-2-[4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenoxazine is c1ccc(N2c3ccccc3Oc3ccc(-c4nc(-n5c6ccccc6c6c7ccccc7c7c8ccccc8sc7c65)c5oc6ccccc6c5n4)cc32)cc1.

What is the InChIKey of 10-phenyl-2-[4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenoxazine?

The InChIKey is SGPIQNFXFOLETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N4O2S/c1-2-14-30(15-3-1)53-37-22-10-12-24-40(37)55-41-27-26-29(28-38(41)53)49-51-45-34-19-7-11-23-39(34)56-47(45)50(52-49)54-36-21-9-6-18-33(36)43-31-16-4-5-17-32(31)44-35-20-8-13-25-42(35)57-48(44)46(43)54/h1-28H.

What are the key properties of 10-phenyl-2-[4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenoxazine?

10-phenyl-2-[4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenoxazine has a molecular weight of 748.87 g/mol, XLogP of 14.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-phenyl-2-[4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenoxazine is sourced from PubChem (CID 130222735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).