3,13,16,17,18,21,22,23,24-nonadeuterio-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-oxa-1-azaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaene

C45H26N4O — CID 164788591

IUPAC3,13,16,17,18,21,22,23,24-nonadeuterio-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-oxa-1-azaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaene
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c3c4c([2H])c5oc6cccc(-c7cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c7)c6c5c([2H])c4n2c13
InChIInChI=1S/C45H26N4O/c1-3-12-27(13-4-1)43-46-44(28-14-5-2-6-15-28)48-45(47-43)30-17-9-16-29(24-30)31-19-11-23-39-41(31)36-25-38-35(26-40(36)50-39)34-21-10-20-33-32-18-7-8-22-37(32)49(38)42(33)34/h1-26H/i7D,8D,10D,18D,20D,21D,22D,25D,26D
InChIKeyJREMZXCGZVYYOB-LSSHLVDFSA-N
MW647.78 g/mol
LogP11.59
Rot. Bonds4

About 3,13,16,17,18,21,22,23,24-nonadeuterio-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-oxa-1-azaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaene

3,13,16,17,18,21,22,23,24-nonadeuterio-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-oxa-1-azaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaene (PubChem CID 164788591) has the molecular formula C45H26N4O and a molecular weight of 647.78 g/mol. Its IUPAC name is 3,13,16,17,18,21,22,23,24-nonadeuterio-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-oxa-1-azaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaene.

Molecular Properties

Compound Name3,13,16,17,18,21,22,23,24-nonadeuterio-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-oxa-1-azaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaene
PubChem CID164788591
Molecular FormulaC45H26N4O
Molecular Weight647.78 g/mol
Exact Mass647.27
IUPAC Name3,13,16,17,18,21,22,23,24-nonadeuterio-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-oxa-1-azaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaene
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c3c4c([2H])c5oc6cccc(-c7cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c7)c6c5c([2H])c4n2c13
InChIInChI=1S/C45H26N4O/c1-3-12-27(13-4-1)43-46-44(28-14-5-2-6-15-28)48-45(47-43)30-17-9-16-29(24-30)31-19-11-23-39-41(31)36-25-38-35(26-40(36)50-39)34-21-10-20-33-32-18-7-8-22-37(32)49(38)42(33)34/h1-26H/i7D,8D,10D,18D,20D,21D,22D,25D,26D
InChIKeyJREMZXCGZVYYOB-LSSHLVDFSA-N
XLogP11.59
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.78
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,13,16,17,18,21,22,23,24-nonadeuterio-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-oxa-1-azaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaene with MolForge

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Related Compounds

1,2,3,4,5,6,7,8-octadeuterio-9-[4-phenyl-6-(9-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]carbazole
CID 169018089
1,2,3,4,5,6,8-heptadeuterio-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(9-phenyldibenzofuran-3-yl)carbazole
CID 177129611
1,2,3,4,6,7,8,9,10,12-decadeuterio-11-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]carbazole
CID 164933098
1,2,3,4,5,6,7,8,9,10-decadeuterio-11-(2,3,4,5,6-pentadeuteriophenyl)-12-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 172513397
1,2,3,4,6,7,8,9,10,11-decadeuterio-12-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole
CID 164932946
2-[9-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 168770160
2-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-[9-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-yl]-1,3,5-triazine
CID 168769768
1,2,3,4,5,6,7-heptadeuterio-8-[4-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 172519799
2-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 168769693
1,2,3,4-tetradeuterio-9-[4-[4-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-(4-phenylphenyl)carbazole
CID 177275312
2-(3-dibenzofuran-1-ylphenyl)-4-(2-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 164942447
2-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 164798089

Frequently Asked Questions

What is the IUPAC name of 3,13,16,17,18,21,22,23,24-nonadeuterio-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-oxa-1-azaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaene?
The IUPAC name of 3,13,16,17,18,21,22,23,24-nonadeuterio-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-oxa-1-azaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaene (CID 164788591) is 3,13,16,17,18,21,22,23,24-nonadeuterio-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-oxa-1-azaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaene.
What is the SMILES notation for 3,13,16,17,18,21,22,23,24-nonadeuterio-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-oxa-1-azaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaene?
The canonical SMILES for 3,13,16,17,18,21,22,23,24-nonadeuterio-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-oxa-1-azaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c3c4c([2H])c5oc6cccc(-c7cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c7)c6c5c([2H])c4n2c13.
What is the InChIKey of 3,13,16,17,18,21,22,23,24-nonadeuterio-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-oxa-1-azaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaene?
The InChIKey is JREMZXCGZVYYOB-LSSHLVDFSA-N. The full InChI is InChI=1S/C45H26N4O/c1-3-12-27(13-4-1)43-46-44(28-14-5-2-6-15-28)48-45(47-43)30-17-9-16-29(24-30)31-19-11-23-39-41(31)36-25-38-35(26-40(36)50-39)34-21-10-20-33-32-18-7-8-22-37(32)49(38)42(33)34/h1-26H/i7D,8D,10D,18D,20D,21D,22D,25D,26D.
What are the key properties of 3,13,16,17,18,21,22,23,24-nonadeuterio-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-oxa-1-azaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaene?
3,13,16,17,18,21,22,23,24-nonadeuterio-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-oxa-1-azaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaene has a molecular weight of 647.78 g/mol, XLogP of 11.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13,16,17,18,21,22,23,24-nonadeuterio-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-oxa-1-azaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaene is sourced from PubChem (CID 164788591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).