3-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene

C50H31N3O2 — CID 121446302

About 3-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene

3-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene (PubChem CID 121446302) has the molecular formula C50H31N3O2 and a molecular weight of 705.82 g/mol. Its IUPAC name is 3-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene.

Molecular Properties

• Compound Name: 3-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
• PubChem CID: 121446302
• Molecular Formula: C50H31N3O2
• Molecular Weight: 705.82 g/mol
• Exact Mass: 705.24
• IUPAC Name: 3-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc(-n5c6ccccc6c6c7ccccc7c7c(c65)Oc5ccccc5O7)cc4)c3)n2)cc1
• InChI: InChI=1S/C50H31N3O2/c1-3-14-33(15-4-1)41-31-42(34-16-5-2-6-17-34)52-50(51-41)36-19-13-18-35(30-36)32-26-28-37(29-27-32)53-43-23-10-9-22-40(43)46-38-20-7-8-21-39(38)48-49(47(46)53)55-45-25-12-11-24-44(45)54-48/h1-31H
• InChIKey: HMWUCDOYUWXQJL-UHFFFAOYSA-N
• XLogP: 13.29
• TPSA: 49.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.82
LogP ≤ 5	13.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?

The IUPAC name of 3-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene (CID 121446302) is 3-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene.

What is the SMILES notation for 3-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?

The canonical SMILES for 3-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc(-n5c6ccccc6c6c7ccccc7c7c(c65)Oc5ccccc5O7)cc4)c3)n2)cc1.

What is the InChIKey of 3-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?

The InChIKey is HMWUCDOYUWXQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3O2/c1-3-14-33(15-4-1)41-31-42(34-16-5-2-6-17-34)52-50(51-41)36-19-13-18-35(30-36)32-26-28-37(29-27-32)53-43-23-10-9-22-40(43)46-38-20-7-8-21-39(38)48-49(47(46)53)55-45-25-12-11-24-44(45)54-48/h1-31H.

What are the key properties of 3-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?

3-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene has a molecular weight of 705.82 g/mol, XLogP of 13.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene is sourced from PubChem (CID 121446302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).