21-(2,6-diphenylpyrimidin-4-yl)-17-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene

C56H34N4O — CID 167138042

IUPAC21-(2,6-diphenylpyrimidin-4-yl)-17-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene
SMILESc1ccc(-c2cc(-n3c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c4c5cccc6c5c(cc43)Oc3ccccc3-6)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C56H34N4O/c1-4-15-35(16-5-1)46-33-53(58-56(57-46)36-17-6-2-7-18-36)60-49-30-28-38(37-27-29-48-44(31-37)40-21-10-12-25-47(40)59(48)39-19-8-3-9-20-39)32-45(49)54-43-24-14-23-42-41-22-11-13-26-51(41)61-52(55(42)43)34-50(54)60/h1-34H
InChIKeyRLYGNQLUNYULPG-UHFFFAOYSA-N
MW778.92 g/mol
LogP14.60
Rot. Bonds5

About 21-(2,6-diphenylpyrimidin-4-yl)-17-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene

21-(2,6-diphenylpyrimidin-4-yl)-17-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene (PubChem CID 167138042) has the molecular formula C56H34N4O and a molecular weight of 778.92 g/mol. Its IUPAC name is 21-(2,6-diphenylpyrimidin-4-yl)-17-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene.

Molecular Properties

Compound Name21-(2,6-diphenylpyrimidin-4-yl)-17-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene
PubChem CID167138042
Molecular FormulaC56H34N4O
Molecular Weight778.92 g/mol
Exact Mass778.27
IUPAC Name21-(2,6-diphenylpyrimidin-4-yl)-17-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene
SMILESc1ccc(-c2cc(-n3c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c4c5cccc6c5c(cc43)Oc3ccccc3-6)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C56H34N4O/c1-4-15-35(16-5-1)46-33-53(58-56(57-46)36-17-6-2-7-18-36)60-49-30-28-38(37-27-29-48-44(31-37)40-21-10-12-25-47(40)59(48)39-19-8-3-9-20-39)32-45(49)54-43-24-14-23-42-41-22-11-13-26-51(41)61-52(55(42)43)34-50(54)60/h1-34H
InChIKeyRLYGNQLUNYULPG-UHFFFAOYSA-N
XLogP14.60
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.92
LogP ≤ 514.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 21-(2,6-diphenylpyrimidin-4-yl)-17-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene with MolForge

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Related Compounds

17-[9-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-21-phenyl-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene
CID 170448522
6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-21-phenyl-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene
CID 167137909
21-phenyl-18-[9-(4-phenylphenyl)carbazol-3-yl]-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene
CID 170448253
17-[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-21-phenyl-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene
CID 170532652
21-phenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene
CID 167138118
N,N-diphenyl-4-[3-[9-[4-(N-phenylanilino)phenyl]carbazol-3-yl]carbazol-9-yl]aniline;3-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]-9-phenylcarbazole
CID 161375689
3-[9-(2,6-diphenylpyrimidin-4-yl)-6-phenylcarbazol-3-yl]-6-phenyl-9-(9-phenylcarbazol-3-yl)carbazole
CID 88866627
10-(2,6-diphenylpyrimidin-4-yl)-22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 118362682
21-naphthalen-1-yl-17-(9-phenylcarbazol-3-yl)-8-oxa-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2,4,6,9,11,13(24),14(22),15(20),16,18-undecaene
CID 167137798
18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-4-yl]-21-phenyl-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene
CID 167137905
5-phenyl-11-[6-phenyl-2-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]indolo[3,2-b]carbazole
CID 139496867
21-[3-(2,7-diphenylcarbazol-9-yl)phenyl]-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15,17,19,22-undecaene
CID 167138237

Frequently Asked Questions

What is the IUPAC name of 21-(2,6-diphenylpyrimidin-4-yl)-17-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene?
The IUPAC name of 21-(2,6-diphenylpyrimidin-4-yl)-17-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene (CID 167138042) is 21-(2,6-diphenylpyrimidin-4-yl)-17-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene.
What is the SMILES notation for 21-(2,6-diphenylpyrimidin-4-yl)-17-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene?
The canonical SMILES for 21-(2,6-diphenylpyrimidin-4-yl)-17-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene is c1ccc(-c2cc(-n3c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c4c5cccc6c5c(cc43)Oc3ccccc3-6)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 21-(2,6-diphenylpyrimidin-4-yl)-17-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene?
The InChIKey is RLYGNQLUNYULPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N4O/c1-4-15-35(16-5-1)46-33-53(58-56(57-46)36-17-6-2-7-18-36)60-49-30-28-38(37-27-29-48-44(31-37)40-21-10-12-25-47(40)59(48)39-19-8-3-9-20-39)32-45(49)54-43-24-14-23-42-41-22-11-13-26-51(41)61-52(55(42)43)34-50(54)60/h1-34H.
What are the key properties of 21-(2,6-diphenylpyrimidin-4-yl)-17-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene?
21-(2,6-diphenylpyrimidin-4-yl)-17-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene has a molecular weight of 778.92 g/mol, XLogP of 14.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(2,6-diphenylpyrimidin-4-yl)-17-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene is sourced from PubChem (CID 167138042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).