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

C41H26N4O — CID 137245418

IUPAC18-(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
SMILESc1ccc(C2=NC(c3ccccc3)NC(n3c4c5ccccc5ccc4c4c5oc6ccccc6c5c5ccccc5c43)=N2)cc1
InChIInChI=1S/C41H26N4O/c1-3-14-26(15-4-1)39-42-40(27-16-5-2-6-17-27)44-41(43-39)45-36-28-18-8-7-13-25(28)23-24-32(36)35-37(45)30-20-10-9-19-29(30)34-31-21-11-12-22-33(31)46-38(34)35/h1-24,39H,(H,42,43,44)
InChIKeyCWNFVPIXXISSOB-UHFFFAOYSA-N
MW590.69 g/mol
LogP9.95
Rot. Bonds2

About 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

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 (PubChem CID 137245418) has the molecular formula C41H26N4O and a molecular weight of 590.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name18-(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
PubChem CID137245418
Molecular FormulaC41H26N4O
Molecular Weight590.69 g/mol
Exact Mass590.21
IUPAC Name18-(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
SMILESc1ccc(C2=NC(c3ccccc3)NC(n3c4c5ccccc5ccc4c4c5oc6ccccc6c5c5ccccc5c43)=N2)cc1
InChIInChI=1S/C41H26N4O/c1-3-14-26(15-4-1)39-42-40(27-16-5-2-6-17-27)44-41(43-39)45-36-28-18-8-7-13-25(28)23-24-32(36)35-37(45)30-20-10-9-19-29(30)34-31-21-11-12-22-33(31)46-38(34)35/h1-24,39H,(H,42,43,44)
InChIKeyCWNFVPIXXISSOB-UHFFFAOYSA-N
XLogP9.95
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.69
LogP ≤ 59.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

28-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 145377405
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
7-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-2-(7-phenylnaphthalen-2-yl)benzo[c]carbazole
CID 137214924
12-[9-[2-phenyl-4-(2-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]naphtho[2,1-b][1]benzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 163510429
1-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-12-phenyl-[1]benzofuro[3,2-a]carbazole
CID 165010591
4-[4-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 170246997
12-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-11-(2,5-diphenylphenyl)indolo[2,3-a]carbazole
CID 167154477
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
12-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-3,8,11-triphenylindolo[2,3-a]carbazole
CID 137245677
11-[1-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-3-yl]-6-phenylbenzo[a]carbazole
CID 163969593
4-(2-naphtho[1,2-b][1]benzofuran-7-yldibenzofuran-1-yl)-2-phenanthren-2-yl-6-phenyl-1,2-dihydro-1,3,5-triazine
CID 170248582
12'-[2-phenyl-4-(6-phenyldibenzofuran-3-yl)-1,2-dihydro-1,3,5-triazin-6-yl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 162363424

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(C2=NC(c3ccccc3)NC(n3c4c5ccccc5ccc4c4c5oc6ccccc6c5c5ccccc5c43)=N2)cc1.
What is the InChIKey of 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?
The InChIKey is CWNFVPIXXISSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N4O/c1-3-14-26(15-4-1)39-42-40(27-16-5-2-6-17-27)44-41(43-39)45-36-28-18-8-7-13-25(28)23-24-32(36)35-37(45)30-20-10-9-19-29(30)34-31-21-11-12-22-33(31)46-38(34)35/h1-24,39H,(H,42,43,44).
What are the key properties of 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?
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 has a molecular weight of 590.69 g/mol, XLogP of 9.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137245418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).