10-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene

C46H28N4O — CID 140957222

IUPAC10-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5c6c7oc8ccccc8c7ccc6n(-c6ccccc6)c5ccc43)n2)cc1
InChIInChI=1S/C46H28N4O/c1-4-14-29(15-5-1)35-28-36(30-16-6-2-7-17-30)48-46(47-35)50-37-22-12-10-21-34(37)42-38(50)26-27-39-43(42)44-40(49(39)31-18-8-3-9-19-31)25-24-33-32-20-11-13-23-41(32)51-45(33)44/h1-28H
InChIKeyKFGUCEDZXWXMJY-UHFFFAOYSA-N
MW652.76 g/mol
LogP11.90
Rot. Bonds4

About 10-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene

10-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene (PubChem CID 140957222) has the molecular formula C46H28N4O and a molecular weight of 652.76 g/mol. Its IUPAC name is 10-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene.

Molecular Properties

Compound Name10-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
PubChem CID140957222
Molecular FormulaC46H28N4O
Molecular Weight652.76 g/mol
Exact Mass652.23
IUPAC Name10-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5c6c7oc8ccccc8c7ccc6n(-c6ccccc6)c5ccc43)n2)cc1
InChIInChI=1S/C46H28N4O/c1-4-14-29(15-5-1)35-28-36(30-16-6-2-7-17-30)48-46(47-35)50-37-22-12-10-21-34(37)42-38(50)26-27-39-43(42)44-40(49(39)31-18-8-3-9-19-31)25-24-33-32-20-11-13-23-41(32)51-45(33)44/h1-28H
InChIKeyKFGUCEDZXWXMJY-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 10-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene with MolForge

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Related Compounds

5-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 118502718
9-(4,6-diphenylpyrimidin-2-yl)-14-(4-phenyldibenzofuran-2-yl)-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 140937328
9-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)pyrimidin-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;9-[4-dibenzofuran-4-yl-6-(3-phenylphenyl)pyrimidin-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
CID 158667209
3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenylcarbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-a]carbazole;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]carbazole
CID 158508454
5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole;9-[3-carbazol-9-yl-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 157374919
11-(4-dibenzofuran-4-yl-6-phenylpyrimidin-2-yl)-5-phenyl-[1]benzofuro[3,2-c]carbazole
CID 146543268
9-(4-carbazol-9-ylphenyl)-14-(4,6-diphenylpyrimidin-2-yl)-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 140937291
15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-19-phenyl-4-oxa-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene
CID 140957411
5-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-[1]benzofuro[3,2-c]carbazole;5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 161186083
9-[3-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)phenyl]-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
CID 169014621
10-(4-naphthalen-2-ylquinazolin-2-yl)-15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
CID 126679505
3-dibenzofuran-2-yl-6-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 118503233

Frequently Asked Questions

What is the IUPAC name of 10-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene?
The IUPAC name of 10-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene (CID 140957222) is 10-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene.
What is the SMILES notation for 10-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene?
The canonical SMILES for 10-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5c6c7oc8ccccc8c7ccc6n(-c6ccccc6)c5ccc43)n2)cc1.
What is the InChIKey of 10-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene?
The InChIKey is KFGUCEDZXWXMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4O/c1-4-14-29(15-5-1)35-28-36(30-16-6-2-7-17-30)48-46(47-35)50-37-22-12-10-21-34(37)42-38(50)26-27-39-43(42)44-40(49(39)31-18-8-3-9-19-31)25-24-33-32-20-11-13-23-41(32)51-45(33)44/h1-28H.
What are the key properties of 10-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene?
10-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-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 10-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene is sourced from PubChem (CID 140957222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).