4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene

C52H32N4O2 — CID 145390341

IUPAC4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene
SMILESc1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5ccc6c(c7cc8c(cc7n6-c6ccccc6)Oc6ccccc6O8)c54)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C52H32N4O2/c1-4-15-33(16-5-1)41-31-42(54-52(53-41)34-17-6-2-7-18-34)35-19-14-22-37(29-35)56-43-24-11-10-23-38(43)39-27-28-44-50(51(39)56)40-30-48-49(58-47-26-13-12-25-46(47)57-48)32-45(40)55(44)36-20-8-3-9-21-36/h1-32H
InChIKeyUUOKQYYJLBPXMT-UHFFFAOYSA-N
MW744.85 g/mol
LogP13.57
Rot. Bonds5

About 4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene

4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene (PubChem CID 145390341) has the molecular formula C52H32N4O2 and a molecular weight of 744.85 g/mol. Its IUPAC name is 4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene.

Molecular Properties

Compound Name4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene
PubChem CID145390341
Molecular FormulaC52H32N4O2
Molecular Weight744.85 g/mol
Exact Mass744.25
IUPAC Name4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene
SMILESc1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5ccc6c(c7cc8c(cc7n6-c6ccccc6)Oc6ccccc6O8)c54)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C52H32N4O2/c1-4-15-33(16-5-1)41-31-42(54-52(53-41)34-17-6-2-7-18-34)35-19-14-22-37(29-35)56-43-24-11-10-23-38(43)39-27-28-44-50(51(39)56)40-30-48-49(58-47-26-13-12-25-46(47)57-48)32-45(40)55(44)36-20-8-3-9-21-36/h1-32H
InChIKeyUUOKQYYJLBPXMT-UHFFFAOYSA-N
XLogP13.57
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.85
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene?
The IUPAC name of 4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene (CID 145390341) is 4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene.
What is the SMILES notation for 4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene?
The canonical SMILES for 4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene is c1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5ccc6c(c7cc8c(cc7n6-c6ccccc6)Oc6ccccc6O8)c54)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene?
The InChIKey is UUOKQYYJLBPXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4O2/c1-4-15-33(16-5-1)41-31-42(54-52(53-41)34-17-6-2-7-18-34)35-19-14-22-37(29-35)56-43-24-11-10-23-38(43)39-27-28-44-50(51(39)56)40-30-48-49(58-47-26-13-12-25-46(47)57-48)32-45(40)55(44)36-20-8-3-9-21-36/h1-32H.
What are the key properties of 4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene?
4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene has a molecular weight of 744.85 g/mol, XLogP of 13.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-19,26-dioxa-4,15-diazaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene is sourced from PubChem (CID 145390341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).