24-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,12,24-triazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene

C49H31N5 — CID 164836951

IUPAC24-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,12,24-triazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene
SMILESc1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5c6cccnc6c6c(c7ccccc7n6-c6ccccc6)c54)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C49H31N5/c1-4-16-32(17-5-1)40-31-41(52-49(51-40)33-18-6-2-7-19-33)34-20-14-23-36(30-34)54-42-27-12-10-24-37(42)44-39-26-15-29-50-46(39)48-45(47(44)54)38-25-11-13-28-43(38)53(48)35-21-8-3-9-22-35/h1-31H
InChIKeyUZTULLUVGVVXCQ-UHFFFAOYSA-N
MW689.82 g/mol
LogP12.22
Rot. Bonds5

About 24-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,12,24-triazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene

24-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,12,24-triazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene (PubChem CID 164836951) has the molecular formula C49H31N5 and a molecular weight of 689.82 g/mol. Its IUPAC name is 24-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,12,24-triazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene.

Molecular Properties

Compound Name24-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,12,24-triazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene
PubChem CID164836951
Molecular FormulaC49H31N5
Molecular Weight689.82 g/mol
Exact Mass689.26
IUPAC Name24-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,12,24-triazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene
SMILESc1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5c6cccnc6c6c(c7ccccc7n6-c6ccccc6)c54)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C49H31N5/c1-4-16-32(17-5-1)40-31-41(52-49(51-40)33-18-6-2-7-19-33)34-20-14-23-36(30-34)54-42-27-12-10-24-37(42)44-39-26-15-29-50-46(39)48-45(47(44)54)38-25-11-13-28-43(38)53(48)35-21-8-3-9-22-35/h1-31H
InChIKeyUZTULLUVGVVXCQ-UHFFFAOYSA-N
XLogP12.22
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.82
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 24-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,12,24-triazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene with MolForge

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Related Compounds

5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-(9-phenylcarbazol-3-yl)pyrido[3,2-b]indole
CID 118587590
5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7-(9-phenylcarbazol-4-yl)pyrido[3,2-b]indole
CID 129221830
9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene
CID 144696794
9-(3-benzo[f][1,10]phenanthrolin-7-ylphenyl)-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 71278051
5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-(9-phenylcarbazol-3-yl)pyrido[3,2-b]indole
CID 129221991
8-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-5-phenylpyrido[3,2-b]indole
CID 118587585
24-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,13,24-triazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene
CID 164836782
9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(9-phenylcarbazol-1-yl)pyrido[2,3-b]indole
CID 129221443
18-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-27-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenylpyrimidin-2-yl)-27-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 160632036
9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7-(9-phenylcarbazol-2-yl)pyrido[2,3-b]indole
CID 129221621
12-(3-phenylphenyl)-11-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 121385286
9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 158955537

Frequently Asked Questions

What is the IUPAC name of 24-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,12,24-triazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene?
The IUPAC name of 24-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,12,24-triazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene (CID 164836951) is 24-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,12,24-triazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene.
What is the SMILES notation for 24-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,12,24-triazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene?
The canonical SMILES for 24-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,12,24-triazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene is c1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5c6cccnc6c6c(c7ccccc7n6-c6ccccc6)c54)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 24-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,12,24-triazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene?
The InChIKey is UZTULLUVGVVXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5/c1-4-16-32(17-5-1)40-31-41(52-49(51-40)33-18-6-2-7-19-33)34-20-14-23-36(30-34)54-42-27-12-10-24-37(42)44-39-26-15-29-50-46(39)48-45(47(44)54)38-25-11-13-28-43(38)53(48)35-21-8-3-9-22-35/h1-31H.
What are the key properties of 24-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,12,24-triazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene?
24-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,12,24-triazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene has a molecular weight of 689.82 g/mol, XLogP of 12.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 24-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,12,24-triazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene is sourced from PubChem (CID 164836951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).