16-[4-[3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene

C50H33N3O2 — CID 121442241

IUPAC16-[4-[3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene
SMILESC1=C(c2ccccc2)NC(c2cccc(-c3ccc(-n4c5ccccc5c5ccc6c(c54)Oc4cc5ccccc5cc4O6)cc3)c2)N=C1c1ccccc1
InChIInChI=1S/C50H33N3O2/c1-3-12-33(13-4-1)42-31-43(34-14-5-2-6-15-34)52-50(51-42)38-19-11-18-35(28-38)32-22-24-39(25-23-32)53-44-21-10-9-20-40(44)41-26-27-45-49(48(41)53)55-47-30-37-17-8-7-16-36(37)29-46(47)54-45/h1-31,50-51H
InChIKeyNRPYPHPARPVIAU-UHFFFAOYSA-N
MW707.83 g/mol
LogP12.63
Rot. Bonds5

About 16-[4-[3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene

16-[4-[3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene (PubChem CID 121442241) has the molecular formula C50H33N3O2 and a molecular weight of 707.83 g/mol. Its IUPAC name is 16-[4-[3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene.

Molecular Properties

Compound Name16-[4-[3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene
PubChem CID121442241
Molecular FormulaC50H33N3O2
Molecular Weight707.83 g/mol
Exact Mass707.26
IUPAC Name16-[4-[3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene
SMILESC1=C(c2ccccc2)NC(c2cccc(-c3ccc(-n4c5ccccc5c5ccc6c(c54)Oc4cc5ccccc5cc4O6)cc3)c2)N=C1c1ccccc1
InChIInChI=1S/C50H33N3O2/c1-3-12-33(13-4-1)42-31-43(34-14-5-2-6-15-34)52-50(51-42)38-19-11-18-35(28-38)32-22-24-39(25-23-32)53-44-21-10-9-20-40(44)41-26-27-45-49(48(41)53)55-47-30-37-17-8-7-16-36(37)29-46(47)54-45/h1-31,50-51H
InChIKeyNRPYPHPARPVIAU-UHFFFAOYSA-N
XLogP12.63
TPSA47.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.83
LogP ≤ 512.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 16-[4-[3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene with MolForge

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Related Compounds

9-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]phenyl]carbazole
CID 144680701
9-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]carbazole
CID 155382380
16-[3-[3-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene
CID 137047687
2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9-phenylcarbazole
CID 149248935
7-[4-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)phenyl]-3-(6-naphthalen-1-ylnaphthalen-2-yl)benzo[c]carbazole
CID 137214923
4,6-diphenyl-2-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,2-dihydropyrimidine
CID 174243578
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole
CID 118441937
16-[3-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene
CID 145110153
9-[7-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]dibenzofuran-4-yl]carbazole
CID 166961182
12-[6-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-2-pyridinyl]-11-phenylindolo[2,3-a]carbazole
CID 166650856
4,6-diphenyl-2-[3-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,2-dihydropyrimidine
CID 137388504
6-carbazol-9-yl-9-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-2,6-diphenylphenyl]-2-phenylcarbazole
CID 164968420

Frequently Asked Questions

What is the IUPAC name of 16-[4-[3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene?
The IUPAC name of 16-[4-[3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene (CID 121442241) is 16-[4-[3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene.
What is the SMILES notation for 16-[4-[3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene?
The canonical SMILES for 16-[4-[3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene is C1=C(c2ccccc2)NC(c2cccc(-c3ccc(-n4c5ccccc5c5ccc6c(c54)Oc4cc5ccccc5cc4O6)cc3)c2)N=C1c1ccccc1.
What is the InChIKey of 16-[4-[3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene?
The InChIKey is NRPYPHPARPVIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N3O2/c1-3-12-33(13-4-1)42-31-43(34-14-5-2-6-15-34)52-50(51-42)38-19-11-18-35(28-38)32-22-24-39(25-23-32)53-44-21-10-9-20-40(44)41-26-27-45-49(48(41)53)55-47-30-37-17-8-7-16-36(37)29-46(47)54-45/h1-31,50-51H.
What are the key properties of 16-[4-[3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene?
16-[4-[3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene has a molecular weight of 707.83 g/mol, XLogP of 12.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[4-[3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene is sourced from PubChem (CID 121442241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).