5-[3-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-15-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene

C52H36N4O — CID 126677982

IUPAC5-[3-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-15-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene
SMILESC1=C(c2ccccc2)NC(c2cccc(-n3c4ccccc4c4cc5c(cc43)c3ccc4c6ccccc6oc4c3n5-c3ccccc3)c2)NC1c1ccccc1
InChIInChI=1S/C52H36N4O/c1-4-15-33(16-5-1)44-32-45(34-17-6-2-7-18-34)54-52(53-44)35-19-14-22-37(29-35)55-46-25-12-10-23-38(46)42-30-48-43(31-47(42)55)40-27-28-41-39-24-11-13-26-49(39)57-51(41)50(40)56(48)36-20-8-3-9-21-36/h1-32,44,52-54H
InChIKeyDJVQUTHIEHJAKG-UHFFFAOYSA-N
MW732.89 g/mol
LogP12.75
Rot. Bonds5

About 5-[3-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-15-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene

5-[3-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-15-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene (PubChem CID 126677982) has the molecular formula C52H36N4O and a molecular weight of 732.89 g/mol. Its IUPAC name is 5-[3-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-15-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene.

Molecular Properties

Compound Name5-[3-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-15-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene
PubChem CID126677982
Molecular FormulaC52H36N4O
Molecular Weight732.89 g/mol
Exact Mass732.29
IUPAC Name5-[3-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-15-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene
SMILESC1=C(c2ccccc2)NC(c2cccc(-n3c4ccccc4c4cc5c(cc43)c3ccc4c6ccccc6oc4c3n5-c3ccccc3)c2)NC1c1ccccc1
InChIInChI=1S/C52H36N4O/c1-4-15-33(16-5-1)44-32-45(34-17-6-2-7-18-34)54-52(53-44)35-19-14-22-37(29-35)55-46-25-12-10-23-38(46)42-30-48-43(31-47(42)55)40-27-28-41-39-24-11-13-26-49(39)57-51(41)50(40)56(48)36-20-8-3-9-21-36/h1-32,44,52-54H
InChIKeyDJVQUTHIEHJAKG-UHFFFAOYSA-N
XLogP12.75
TPSA47.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.89
LogP ≤ 512.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[3-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-15-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene with MolForge

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Related Compounds

11-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]-15-phenyl-18-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 126678107
11-phenyl-15-[3-(4-phenyl-1,2-dihydroquinolin-2-yl)phenyl]-18-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 118546060
9-dibenzofuran-4-yl-2-[4-phenyl-2-[4-(3-phenylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidin-6-yl]carbazole
CID 139555183
2-dibenzofuran-4-yl-9-[4-[6-[4-(1,2-dihydropyridin-5-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]carbazole
CID 121466987
12-[4-[4-(3-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166510073
15-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-18-phenyl-5-oxa-15,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene
CID 126677996
3-(5,7-diphenylindolo[2,3-b]carbazol-3-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole
CID 134223766
15-phenyl-11-[4-(6-phenyl-2-pyridinyl)phenyl]-18-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 129141926
9-[3-(6-naphthalen-2-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 135162777
12-(3-triphenylen-2-ylphenyl)-[1]benzofuro[2,3-a]carbazole
CID 122548581
7-[4-[4-[2-[4-[3-[9-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]phenyl]-7-phenylcarbazol-2-yl]phenyl]phenyl]-7-phenylcarbazol-9-yl]phenyl]phenyl]-[1]benzofuro[2,3-b]carbazole
CID 167192720
10-(3-carbazol-9-ylphenyl)-[1]benzofuro[3,2-b]indole
CID 121298634

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-15-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene?
The IUPAC name of 5-[3-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-15-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene (CID 126677982) is 5-[3-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-15-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene.
What is the SMILES notation for 5-[3-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-15-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene?
The canonical SMILES for 5-[3-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-15-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene is C1=C(c2ccccc2)NC(c2cccc(-n3c4ccccc4c4cc5c(cc43)c3ccc4c6ccccc6oc4c3n5-c3ccccc3)c2)NC1c1ccccc1.
What is the InChIKey of 5-[3-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-15-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene?
The InChIKey is DJVQUTHIEHJAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N4O/c1-4-15-33(16-5-1)44-32-45(34-17-6-2-7-18-34)54-52(53-44)35-19-14-22-37(29-35)55-46-25-12-10-23-38(46)42-30-48-43(31-47(42)55)40-27-28-41-39-24-11-13-26-49(39)57-51(41)50(40)56(48)36-20-8-3-9-21-36/h1-32,44,52-54H.
What are the key properties of 5-[3-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-15-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene?
5-[3-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-15-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene has a molecular weight of 732.89 g/mol, XLogP of 12.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-15-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene is sourced from PubChem (CID 126677982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).