25-(4,6-diphenyl-1,3,5-triazinan-2-yl)-15-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene

C45H33N5O — CID 126680118

IUPAC25-(4,6-diphenyl-1,3,5-triazinan-2-yl)-15-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene
SMILESc1ccc(C2NC(c3ccccc3)NC(n3c4ccccc4c4cc5c(cc43)c3cc4oc6ccccc6c4cc3n5-c3ccccc3)N2)cc1
InChIInChI=1S/C45H33N5O/c1-4-14-28(15-5-1)43-46-44(29-16-6-2-7-17-29)48-45(47-43)50-37-22-12-10-20-31(37)33-24-38-34(25-40(33)50)35-27-42-36(32-21-11-13-23-41(32)51-42)26-39(35)49(38)30-18-8-3-9-19-30/h1-27,43-48H
InChIKeyIUQWTECOOKRRKE-UHFFFAOYSA-N
MW659.79 g/mol
LogP10.43
Rot. Bonds4

About 25-(4,6-diphenyl-1,3,5-triazinan-2-yl)-15-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene

25-(4,6-diphenyl-1,3,5-triazinan-2-yl)-15-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene (PubChem CID 126680118) has the molecular formula C45H33N5O and a molecular weight of 659.79 g/mol. Its IUPAC name is 25-(4,6-diphenyl-1,3,5-triazinan-2-yl)-15-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene.

Molecular Properties

Compound Name25-(4,6-diphenyl-1,3,5-triazinan-2-yl)-15-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene
PubChem CID126680118
Molecular FormulaC45H33N5O
Molecular Weight659.79 g/mol
Exact Mass659.27
IUPAC Name25-(4,6-diphenyl-1,3,5-triazinan-2-yl)-15-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene
SMILESc1ccc(C2NC(c3ccccc3)NC(n3c4ccccc4c4cc5c(cc43)c3cc4oc6ccccc6c4cc3n5-c3ccccc3)N2)cc1
InChIInChI=1S/C45H33N5O/c1-4-14-28(15-5-1)43-46-44(29-16-6-2-7-17-29)48-45(47-43)50-37-22-12-10-20-31(37)33-24-38-34(25-40(33)50)35-27-42-36(32-21-11-13-23-41(32)51-42)26-39(35)49(38)30-18-8-3-9-19-30/h1-27,43-48H
InChIKeyIUQWTECOOKRRKE-UHFFFAOYSA-N
XLogP10.43
TPSA59.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.79
LogP ≤ 510.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 25-(4,6-diphenyl-1,3,5-triazinan-2-yl)-15-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene with MolForge

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Related Compounds

11-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole
CID 145077596
24-(4,6-diphenyl-1,3,5-triazinan-2-yl)-15-phenyl-11-oxa-15,24-diazaheptacyclo[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 126680116
11-phenyl-[1]benzofuro[3,2-b]carbazole
CID 102324620
15-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]-10-phenyl-25-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,26-dodecaene
CID 126677995
30-(9-phenylcarbazol-2-yl)-5-oxa-30-azaoctacyclo[19.11.0.02,14.04,12.06,11.015,20.023,31.024,29]dotriaconta-1(32),2,4(12),6,8,10,13,15,17,19,21,23(31),24,26,28-pentadecaene
CID 118361078
11-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]-15-phenyl-18-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 126678107
4-([1]benzofuro[3,2-b]carbazol-11-yl)aniline
CID 175536388
9-[7-[7-(4,6-diphenyl-1,3,5-triazinan-2-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]carbazole
CID 163867295
15-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene
CID 140957247
11-[4-[4-(3-carbazol-9-yl-5-phenylphenyl)phenyl]phenyl]-[1]benzofuro[3,2-b]carbazole
CID 167193420
15-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-18-phenyl-5-oxa-15,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene
CID 126677996
[4-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-diphenyl-(9-phenylcarbazol-3-yl)silane
CID 140842638

Frequently Asked Questions

What is the IUPAC name of 25-(4,6-diphenyl-1,3,5-triazinan-2-yl)-15-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene?
The IUPAC name of 25-(4,6-diphenyl-1,3,5-triazinan-2-yl)-15-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene (CID 126680118) is 25-(4,6-diphenyl-1,3,5-triazinan-2-yl)-15-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene.
What is the SMILES notation for 25-(4,6-diphenyl-1,3,5-triazinan-2-yl)-15-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene?
The canonical SMILES for 25-(4,6-diphenyl-1,3,5-triazinan-2-yl)-15-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene is c1ccc(C2NC(c3ccccc3)NC(n3c4ccccc4c4cc5c(cc43)c3cc4oc6ccccc6c4cc3n5-c3ccccc3)N2)cc1.
What is the InChIKey of 25-(4,6-diphenyl-1,3,5-triazinan-2-yl)-15-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene?
The InChIKey is IUQWTECOOKRRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N5O/c1-4-14-28(15-5-1)43-46-44(29-16-6-2-7-17-29)48-45(47-43)50-37-22-12-10-20-31(37)33-24-38-34(25-40(33)50)35-27-42-36(32-21-11-13-23-41(32)51-42)26-39(35)49(38)30-18-8-3-9-19-30/h1-27,43-48H.
What are the key properties of 25-(4,6-diphenyl-1,3,5-triazinan-2-yl)-15-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene?
25-(4,6-diphenyl-1,3,5-triazinan-2-yl)-15-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene has a molecular weight of 659.79 g/mol, XLogP of 10.43, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 25-(4,6-diphenyl-1,3,5-triazinan-2-yl)-15-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene is sourced from PubChem (CID 126680118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).