3-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,20-diphenyl-23-oxa-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene

C46H28N6O — CID 122524180

IUPAC3-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,20-diphenyl-23-oxa-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccc7nc(-c8ccccc8)n(-c8ccccc8)c7c6oc5c43)n2)cc1
InChIInChI=1S/C46H28N6O/c1-5-15-29(16-6-1)43-48-44(30-17-7-2-8-18-30)50-46(49-43)52-38-24-14-13-23-33(38)34-25-26-35-36-27-28-37-40(42(36)53-41(35)39(34)52)51(32-21-11-4-12-22-32)45(47-37)31-19-9-3-10-20-31/h1-28H
InChIKeySFRMUBJSTKOFPZ-UHFFFAOYSA-N
MW680.77 g/mol
LogP11.21
Rot. Bonds5

About 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,20-diphenyl-23-oxa-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene

3-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,20-diphenyl-23-oxa-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene (PubChem CID 122524180) has the molecular formula C46H28N6O and a molecular weight of 680.77 g/mol. Its IUPAC name is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,20-diphenyl-23-oxa-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene.

Molecular Properties

Compound Name3-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,20-diphenyl-23-oxa-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene
PubChem CID122524180
Molecular FormulaC46H28N6O
Molecular Weight680.77 g/mol
Exact Mass680.23
IUPAC Name3-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,20-diphenyl-23-oxa-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccc7nc(-c8ccccc8)n(-c8ccccc8)c7c6oc5c43)n2)cc1
InChIInChI=1S/C46H28N6O/c1-5-15-29(16-6-1)43-48-44(30-17-7-2-8-18-30)50-46(49-43)52-38-24-14-13-23-33(38)34-25-26-35-36-27-28-37-40(42(36)53-41(35)39(34)52)51(32-21-11-4-12-22-32)45(47-37)31-19-9-3-10-20-31/h1-28H
InChIKeySFRMUBJSTKOFPZ-UHFFFAOYSA-N
XLogP11.21
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.77
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,20-diphenyl-23-oxa-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene with MolForge

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Related Compounds

3-(4,6-diphenyl-1,3,5-triazin-2-yl)-16,17-diphenyl-23-oxa-3,16,18-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,19]tricosa-1(13),2(10),4,6,8,11,14(22),15(19),17,20-decaene
CID 122524067
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701783
6,31-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3,34-diphenyl-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(33),22,24(32),25,27,29-pentadecaene
CID 88949841
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-23,23-dimethyl-18,19-diphenyl-3,17,19-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14,16(20),17,21-decaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,20-diphenyl-23-oxa-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,19,23-triphenyl-3,18,20,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene;18,19,23-triphenyl-3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-3,18,20,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene
CID 158761899
12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
CID 156556541
11-(4,6-diphenyl-1,3,5-triazin-2-yl)isochromeno[3,4-a]carbazol-13-one
CID 118248412
8-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-methyl-12-phenyl-[1]benzofuro[2,3-a]carbazole
CID 163419363
10-carbazol-9-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole
CID 171591828
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;ethane
CID 160718098
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole
CID 163579261
12-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(3-phenylphenyl)-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701765
12-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-8,10-diphenyl-[1]benzofuro[2,3-a]carbazole
CID 164757777

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,20-diphenyl-23-oxa-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene?
The IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,20-diphenyl-23-oxa-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene (CID 122524180) is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,20-diphenyl-23-oxa-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene.
What is the SMILES notation for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,20-diphenyl-23-oxa-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene?
The canonical SMILES for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,20-diphenyl-23-oxa-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccc7nc(-c8ccccc8)n(-c8ccccc8)c7c6oc5c43)n2)cc1.
What is the InChIKey of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,20-diphenyl-23-oxa-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene?
The InChIKey is SFRMUBJSTKOFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N6O/c1-5-15-29(16-6-1)43-48-44(30-17-7-2-8-18-30)50-46(49-43)52-38-24-14-13-23-33(38)34-25-26-35-36-27-28-37-40(42(36)53-41(35)39(34)52)51(32-21-11-4-12-22-32)45(47-37)31-19-9-3-10-20-31/h1-28H.
What are the key properties of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,20-diphenyl-23-oxa-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene?
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,20-diphenyl-23-oxa-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene has a molecular weight of 680.77 g/mol, XLogP of 11.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,20-diphenyl-23-oxa-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene is sourced from PubChem (CID 122524180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).