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

C46H28N6O — CID 122524067

IUPAC3-(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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c(oc6ccc7nc(-c8ccccc8)n(-c8ccccc8)c7c65)c43)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)52-37-24-14-13-23-33(37)34-25-26-35-39-38(53-42(35)40(34)52)28-27-36-41(39)51(32-21-11-4-12-22-32)45(47-36)31-19-9-3-10-20-31/h1-28H
InChIKeySWDCJOMTCCWLFV-UHFFFAOYSA-N
MW680.77 g/mol
LogP11.21
Rot. Bonds5

About 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

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 (PubChem CID 122524067) 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)-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.

Molecular Properties

Compound Name3-(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
PubChem CID122524067
Molecular FormulaC46H28N6O
Molecular Weight680.77 g/mol
Exact Mass680.23
IUPAC Name3-(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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c(oc6ccc7nc(-c8ccccc8)n(-c8ccccc8)c7c65)c43)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)52-37-24-14-13-23-33(37)34-25-26-35-39-38(53-42(35)40(34)52)28-27-36-41(39)51(32-21-11-4-12-22-32)45(47-36)31-19-9-3-10-20-31/h1-28H
InChIKeySWDCJOMTCCWLFV-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)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
12-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole
CID 164954211
12-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenyl-[1]benzofuro[2,3-a]carbazole
CID 164757785
15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-oxa-5,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene
CID 122524064
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-phenyl-[1]benzofuro[2,3-a]carbazole
CID 164757804
7-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-12-(3-phenylphenyl)-[1]benzofuro[2,3-a]carbazole
CID 163681880
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
12-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole
CID 146573160
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-18-oxa-4,15-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene
CID 140957382
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole
CID 163579261
23-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-18,19-diphenyl-18,20,23-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),19-decaene;23-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,19-diphenyl-3-oxa-18,20,23-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),19-decaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-16,17,23-triphenyl-3,16,18,23-tetrazahexacyclo[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;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-17,18,23-triphenyl-3,16,18,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,19]tricosa-1(13),2(10),4,6,8,11,14(22),15(19),16,20-decaene
CID 158993299

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c(oc6ccc7nc(-c8ccccc8)n(-c8ccccc8)c7c65)c43)n2)cc1.
What is the InChIKey of 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?
The InChIKey is SWDCJOMTCCWLFV-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)52-37-24-14-13-23-33(37)34-25-26-35-39-38(53-42(35)40(34)52)28-27-36-41(39)51(32-21-11-4-12-22-32)45(47-36)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)-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?
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 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)-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 is sourced from PubChem (CID 122524067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).