21-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

C45H29N5O — CID 136982523

IUPAC21-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
SMILESc1ccc(C2=NC(c3ccccc3)NC(n3c4ccccc4c4c5c6ccccc6oc5c5c6ccccc6n(-c6ccccc6)c5c43)=N2)cc1
InChIInChI=1S/C45H29N5O/c1-4-16-28(17-5-1)43-46-44(29-18-6-2-7-19-29)48-45(47-43)50-35-26-14-10-22-31(35)37-38-33-24-12-15-27-36(33)51-42(38)39-32-23-11-13-25-34(32)49(41(39)40(37)50)30-20-8-3-9-21-30/h1-27,43H,(H,46,47,48)
InChIKeyMCJCWMRBCCGVLB-UHFFFAOYSA-N
MW655.76 g/mol
LogP10.74
Rot. Bonds3

About 21-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

21-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (PubChem CID 136982523) has the molecular formula C45H29N5O and a molecular weight of 655.76 g/mol. Its IUPAC name is 21-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

Molecular Properties

Compound Name21-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
PubChem CID136982523
Molecular FormulaC45H29N5O
Molecular Weight655.76 g/mol
Exact Mass655.24
IUPAC Name21-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
SMILESc1ccc(C2=NC(c3ccccc3)NC(n3c4ccccc4c4c5c6ccccc6oc5c5c6ccccc6n(-c6ccccc6)c5c43)=N2)cc1
InChIInChI=1S/C45H29N5O/c1-4-16-28(17-5-1)43-46-44(29-18-6-2-7-19-29)48-45(47-43)50-35-26-14-10-22-31(35)37-38-33-24-12-15-27-36(33)51-42(38)39-32-23-11-13-25-34(32)49(41(39)40(37)50)30-20-8-3-9-21-30/h1-27,43H,(H,46,47,48)
InChIKeyMCJCWMRBCCGVLB-UHFFFAOYSA-N
XLogP10.74
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.76
LogP ≤ 510.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 21-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene with MolForge

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Related Compounds

18-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-3-oxa-18-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,19(28),20,22,24,26-tridecaene
CID 137245418
21-phenyl-18-pyridin-2-yl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635175
12-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-3,8,11-triphenylindolo[2,3-a]carbazole
CID 137245677
1-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-12-phenyl-[1]benzofuro[3,2-a]carbazole
CID 165010591
21-phenyl-18-(6-phenyl-1,5-naphthyridin-2-yl)-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118200789
12-[7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]-11-phenylindolo[2,3-a]carbazole
CID 166668224
5-[9-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-4-yl]-7-phenylindolo[2,3-b]carbazole
CID 167200347
3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole
CID 138513984
9-[9-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]dibenzofuran-4-yl]-4-phenylcarbazole
CID 163754260
5-[3-[7-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole
CID 155002339
25-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-15-phenyl-11-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,26-dodecaene
CID 145268764
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634436

Frequently Asked Questions

What is the IUPAC name of 21-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The IUPAC name of 21-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (CID 136982523) is 21-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.
What is the SMILES notation for 21-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The canonical SMILES for 21-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is c1ccc(C2=NC(c3ccccc3)NC(n3c4ccccc4c4c5c6ccccc6oc5c5c6ccccc6n(-c6ccccc6)c5c43)=N2)cc1.
What is the InChIKey of 21-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The InChIKey is MCJCWMRBCCGVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N5O/c1-4-16-28(17-5-1)43-46-44(29-18-6-2-7-19-29)48-45(47-43)50-35-26-14-10-22-31(35)37-38-33-24-12-15-27-36(33)51-42(38)39-32-23-11-13-25-34(32)49(41(39)40(37)50)30-20-8-3-9-21-30/h1-27,43H,(H,46,47,48).
What are the key properties of 21-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
21-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene has a molecular weight of 655.76 g/mol, XLogP of 10.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is sourced from PubChem (CID 136982523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).