24-[4-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-4,15-dioxa-24-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene

C58H37N3O2 — CID 165081797

IUPAC24-[4-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-4,15-dioxa-24-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene
SMILESC1=CCC(c2nc(-c3ccccc3)cc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6oc7ccc8c9ccccc9oc8c7c6ccc54)c(-c4ccccc4)c3)n2)C=C1
InChIInChI=1S/C58H37N3O2/c1-5-17-36(18-6-1)45-33-40(48-35-47(38-21-9-3-10-22-38)59-58(60-48)39-23-11-4-12-24-39)34-46(37-19-7-2-8-20-37)55(45)61-49-27-15-13-26-43(49)53-50(61)31-29-44-54-52(63-57(44)53)32-30-42-41-25-14-16-28-51(41)62-56(42)54/h1-23,25-35,39H,24H2
InChIKeyJVLKTNOHLAKJHI-UHFFFAOYSA-N
MW807.95 g/mol
LogP15.64
Rot. Bonds6

About 24-[4-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-4,15-dioxa-24-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene

24-[4-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-4,15-dioxa-24-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene (PubChem CID 165081797) has the molecular formula C58H37N3O2 and a molecular weight of 807.95 g/mol. Its IUPAC name is 24-[4-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-4,15-dioxa-24-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene.

Molecular Properties

Compound Name24-[4-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-4,15-dioxa-24-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene
PubChem CID165081797
Molecular FormulaC58H37N3O2
Molecular Weight807.95 g/mol
Exact Mass807.29
IUPAC Name24-[4-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-4,15-dioxa-24-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene
SMILESC1=CCC(c2nc(-c3ccccc3)cc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6oc7ccc8c9ccccc9oc8c7c6ccc54)c(-c4ccccc4)c3)n2)C=C1
InChIInChI=1S/C58H37N3O2/c1-5-17-36(18-6-1)45-33-40(48-35-47(38-21-9-3-10-22-38)59-58(60-48)39-23-11-4-12-24-39)34-46(37-19-7-2-8-20-37)55(45)61-49-27-15-13-26-43(49)53-50(61)31-29-44-54-52(63-57(44)53)32-30-42-41-25-14-16-28-51(41)62-56(42)54/h1-23,25-35,39H,24H2
InChIKeyJVLKTNOHLAKJHI-UHFFFAOYSA-N
XLogP15.64
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.95
LogP ≤ 515.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 24-[4-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-4,15-dioxa-24-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene with MolForge

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Related Compounds

24-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-4,15-dioxa-24-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene
CID 146281110
5-[2-[(1R)-cyclohexa-2,4-dien-1-yl]-6-phenylpyrimidin-4-yl]-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 126656335
24-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-4-phenyl-15-oxa-4,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene
CID 146280335
24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-12,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene
CID 146280481
5-[2,6-diphenyl-4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 146281129
4-cyclohexa-2,4-dien-1-yl-9-[7-(2-phenylquinolin-4-yl)dibenzofuran-4-yl]carbazole
CID 166668208
24-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-5,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene
CID 147840992
24-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-11,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene
CID 146281104
5-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 160969455
5-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 118502718
11-(4-dibenzofuran-4-yl-6-phenylpyrimidin-2-yl)-5-phenyl-[1]benzofuro[3,2-c]carbazole
CID 146543268
5-[2,6-diphenyl-4-(2-phenyl-8,9-dihydro-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 168783937

Frequently Asked Questions

What is the IUPAC name of 24-[4-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-4,15-dioxa-24-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene?
The IUPAC name of 24-[4-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-4,15-dioxa-24-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene (CID 165081797) is 24-[4-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-4,15-dioxa-24-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene.
What is the SMILES notation for 24-[4-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-4,15-dioxa-24-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene?
The canonical SMILES for 24-[4-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-4,15-dioxa-24-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene is C1=CCC(c2nc(-c3ccccc3)cc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6oc7ccc8c9ccccc9oc8c7c6ccc54)c(-c4ccccc4)c3)n2)C=C1.
What is the InChIKey of 24-[4-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-4,15-dioxa-24-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene?
The InChIKey is JVLKTNOHLAKJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N3O2/c1-5-17-36(18-6-1)45-33-40(48-35-47(38-21-9-3-10-22-38)59-58(60-48)39-23-11-4-12-24-39)34-46(37-19-7-2-8-20-37)55(45)61-49-27-15-13-26-43(49)53-50(61)31-29-44-54-52(63-57(44)53)32-30-42-41-25-14-16-28-51(41)62-56(42)54/h1-23,25-35,39H,24H2.
What are the key properties of 24-[4-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-4,15-dioxa-24-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene?
24-[4-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-4,15-dioxa-24-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene has a molecular weight of 807.95 g/mol, XLogP of 15.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 24-[4-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-4,15-dioxa-24-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene is sourced from PubChem (CID 165081797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).