9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene

C49H31N5 — CID 140939547

IUPAC9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-n5c6ccccc6c6c5c5ccccc5c5nc7ccccc7n56)cc4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C49H31N5/c1-3-13-34(14-4-1)42-31-43(51-48(50-42)36-15-5-2-6-16-36)35-25-23-32(24-26-35)33-27-29-37(30-28-33)53-44-21-11-9-19-40(44)47-46(53)38-17-7-8-18-39(38)49-52-41-20-10-12-22-45(41)54(47)49/h1-31H
InChIKeyZUCCCNWJNRGMAH-UHFFFAOYSA-N
MW689.82 g/mol
LogP12.20
Rot. Bonds5

About 9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene

9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene (PubChem CID 140939547) has the molecular formula C49H31N5 and a molecular weight of 689.82 g/mol. Its IUPAC name is 9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene.

Molecular Properties

Compound Name9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene
PubChem CID140939547
Molecular FormulaC49H31N5
Molecular Weight689.82 g/mol
Exact Mass689.26
IUPAC Name9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-n5c6ccccc6c6c5c5ccccc5c5nc7ccccc7n56)cc4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C49H31N5/c1-3-13-34(14-4-1)42-31-43(51-48(50-42)36-15-5-2-6-16-36)35-25-23-32(24-26-35)33-27-29-37(30-28-33)53-44-21-11-9-19-40(44)47-46(53)38-17-7-8-18-39(38)49-52-41-20-10-12-22-45(41)54(47)49/h1-31H
InChIKeyZUCCCNWJNRGMAH-UHFFFAOYSA-N
XLogP12.20
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.82
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene with MolForge

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Related Compounds

12-(3-phenylphenyl)-11-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 121385286
19-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene
CID 90432796
9-triphenylen-2-yl-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene
CID 142565570
12-(2,6-diphenylpyrimidin-4-yl)-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 121385306
5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-15,18-diphenyl-5,15,18-triazaheptacyclo[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-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-15,18-diphenyl-5,15,18-triazaheptacyclo[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 159556632
6-phenyl-11-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]indolo[3,2-c]quinoline;6-phenyl-11-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[3,2-c]quinoline
CID 159724561
20-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene
CID 90432043
24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,9,24-triazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18,20,22-undecaene
CID 140939642
9-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole
CID 58943231
9-[4-[4-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-6-phenyl-4-pyridinyl]phenyl]phenyl]carbazole;9-[4-[4-[6-[4-(4-carbazol-9-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole;9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 158785186
12-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-11-phenylindolo[2,3-a]carbazole
CID 118501935
11-[4-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-6-phenylindolo[3,2-c]quinoline;11-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenylindolo[3,2-c]quinoline;methane
CID 158015741

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene?
The IUPAC name of 9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene (CID 140939547) is 9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene.
What is the SMILES notation for 9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene?
The canonical SMILES for 9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene is c1ccc(-c2cc(-c3ccc(-c4ccc(-n5c6ccccc6c6c5c5ccccc5c5nc7ccccc7n56)cc4)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene?
The InChIKey is ZUCCCNWJNRGMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5/c1-3-13-34(14-4-1)42-31-43(51-48(50-42)36-15-5-2-6-16-36)35-25-23-32(24-26-35)33-27-29-37(30-28-33)53-44-21-11-9-19-40(44)47-46(53)38-17-7-8-18-39(38)49-52-41-20-10-12-22-45(41)54(47)49/h1-31H.
What are the key properties of 9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene?
9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene has a molecular weight of 689.82 g/mol, XLogP of 12.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene is sourced from PubChem (CID 140939547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).