4-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-24-oxa-4,15-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

C46H28N4O — CID 140957310

IUPAC4-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-24-oxa-4,15-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
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c(c6ccc7oc8ccccc8c7c6n5-c5ccccc5)c43)n2)cc1
InChIInChI=1S/C46H28N4O/c1-4-14-29(15-5-1)36-28-37(30-16-6-2-7-17-30)48-46(47-36)50-38-22-12-10-20-32(38)33-24-26-39-42(44(33)50)35-25-27-41-43(34-21-11-13-23-40(34)51-41)45(35)49(39)31-18-8-3-9-19-31/h1-28H
InChIKeyJDMJPGJWROJGHQ-UHFFFAOYSA-N
MW652.76 g/mol
LogP11.90
Rot. Bonds4

About 4-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-24-oxa-4,15-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

4-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-24-oxa-4,15-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 (PubChem CID 140957310) has the molecular formula C46H28N4O and a molecular weight of 652.76 g/mol. Its IUPAC name is 4-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-24-oxa-4,15-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.

Molecular Properties

Compound Name4-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-24-oxa-4,15-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
PubChem CID140957310
Molecular FormulaC46H28N4O
Molecular Weight652.76 g/mol
Exact Mass652.23
IUPAC Name4-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-24-oxa-4,15-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
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c(c6ccc7oc8ccccc8c7c6n5-c5ccccc5)c43)n2)cc1
InChIInChI=1S/C46H28N4O/c1-4-14-29(15-5-1)36-28-37(30-16-6-2-7-17-30)48-46(47-36)50-38-22-12-10-20-32(38)33-24-26-39-42(44(33)50)35-25-27-41-43(34-21-11-13-23-40(34)51-41)45(35)49(39)31-18-8-3-9-19-31/h1-28H
InChIKeyJDMJPGJWROJGHQ-UHFFFAOYSA-N
XLogP11.90
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-24-oxa-4,15-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 with MolForge

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Related Compounds

15-(4,6-diphenylpyrimidin-2-yl)-4-phenyl-24-oxa-4,15-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 140957383
dibenzofuran-2-yl-diphenyl-[4-[6-phenyl-2-(5-phenylindolo[3,2-c]carbazol-12-yl)pyrimidin-4-yl]phenyl]silane
CID 168842587
12-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-7-phenylindolo[2,3-b]carbazole;12-(4,6-diphenylpyrimidin-2-yl)-5-phenylindolo[3,2-c]carbazole
CID 161105054
3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenylcarbazole;5-(4,6-diphenylpyrimidin-2-yl)-12-phenylindolo[3,2-c]carbazole
CID 158138406
12-phenyl-5-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]indolo[3,2-c]carbazole
CID 134169035
12-(4-dibenzofuran-2-yl-6-phenylpyrimidin-2-yl)-11-(9-phenylcarbazol-3-yl)indolo[2,3-a]carbazole
CID 140904004
5-[4-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 90085731
15-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-phenyl-10-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.018,23]heptacosa-1(16),2(14),3(11),4,6,8,12,17(25),18,20,22,26-dodecaene
CID 140957587
12-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole
CID 164954211
9-(4,6-diphenylpyrimidin-2-yl)-14-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;5-(4,6-diphenylpyrimidin-2-yl)-12-phenylindolo[3,2-c]carbazole;12-(4,6-diphenylpyrimidin-2-yl)-5-phenylindolo[3,2-c]carbazole;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylindolo[2,3-b]carbazole
CID 157494844
5-[4-dibenzofuran-3-yl-6-(4-phenylphenyl)pyrimidin-2-yl]-12-phenylindolo[3,2-c]carbazole;5-[4-dibenzofuran-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-12-phenylindolo[3,2-c]carbazole
CID 157316806
4-phenyl-15-[3-(4-phenylquinazolin-2-yl)phenyl]-24-oxa-4,15-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 126678197

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-24-oxa-4,15-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?
The IUPAC name of 4-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-24-oxa-4,15-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 140957310) is 4-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-24-oxa-4,15-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.
What is the SMILES notation for 4-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-24-oxa-4,15-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?
The canonical SMILES for 4-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-24-oxa-4,15-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 is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c(c6ccc7oc8ccccc8c7c6n5-c5ccccc5)c43)n2)cc1.
What is the InChIKey of 4-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-24-oxa-4,15-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?
The InChIKey is JDMJPGJWROJGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4O/c1-4-14-29(15-5-1)36-28-37(30-16-6-2-7-17-30)48-46(47-36)50-38-22-12-10-20-32(38)33-24-26-39-42(44(33)50)35-25-27-41-43(34-21-11-13-23-40(34)51-41)45(35)49(39)31-18-8-3-9-19-31/h1-28H.
What are the key properties of 4-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-24-oxa-4,15-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?
4-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-24-oxa-4,15-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 has a molecular weight of 652.76 g/mol, XLogP of 11.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-24-oxa-4,15-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 is sourced from PubChem (CID 140957310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).