18-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene

C57H43N5O — CID 177087066

IUPAC18-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)c1c2c4c5ccccc5ccc4n(-c4ccccc4)c2ccc1n3-c1nc(-c2ccccc2)nc(-c2cccc3oc4ccccc4c23)n1
InChIInChI=1S/C57H43N5O/c1-56(2)30-31-57(3,4)42-33-46-40(32-41(42)56)51-44(28-29-45-52(51)50-37-21-12-11-16-34(37)26-27-43(50)61(45)36-19-9-6-10-20-36)62(46)55-59-53(35-17-7-5-8-18-35)58-54(60-55)39-23-15-25-48-49(39)38-22-13-14-24-47(38)63-48/h5-29,32-33H,30-31H2,1-4H3
InChIKeyXMBAVEGSSFSARM-UHFFFAOYSA-N
MW814.01 g/mol
LogP14.80
Rot. Bonds4

About 18-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene

18-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene (PubChem CID 177087066) has the molecular formula C57H43N5O and a molecular weight of 814.01 g/mol. Its IUPAC name is 18-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene.

Molecular Properties

Compound Name18-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene
PubChem CID177087066
Molecular FormulaC57H43N5O
Molecular Weight814.01 g/mol
Exact Mass813.35
IUPAC Name18-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)c1c2c4c5ccccc5ccc4n(-c4ccccc4)c2ccc1n3-c1nc(-c2ccccc2)nc(-c2cccc3oc4ccccc4c23)n1
InChIInChI=1S/C57H43N5O/c1-56(2)30-31-57(3,4)42-33-46-40(32-41(42)56)51-44(28-29-45-52(51)50-37-21-12-11-16-34(37)26-27-43(50)61(45)36-19-9-6-10-20-36)62(46)55-59-53(35-17-7-5-8-18-35)58-54(60-55)39-23-15-25-48-49(39)38-22-13-14-24-47(38)63-48/h5-29,32-33H,30-31H2,1-4H3
InChIKeyXMBAVEGSSFSARM-UHFFFAOYSA-N
XLogP14.80
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.01
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 18-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene with MolForge

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Related Compounds

13-[4-(9,9-dimethylfluoren-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene
CID 177087287
13-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-22,22,25,25-tetramethyl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene
CID 177087237
4-(3-naphthalen-1-ylphenyl)-2-(22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 177086553
28-dibenzofuran-1-yl-21,21,24,24-tetramethyl-14-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
CID 177086950
14-dibenzofuran-1-yl-21,21,24,24-tetramethyl-28-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
CID 177086895
14-dibenzofuran-1-yl-22,22,25,25-tetramethyl-18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21(26),27-undecaene
CID 177086958
22,22,25,25-tetramethyl-13-phenyl-18-[4-(4-phenylphenyl)quinazolin-2-yl]-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene
CID 177086974
9-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9-azahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
CID 164845453
21,21,24,24-tetramethyl-28-(4-naphthalen-1-ylphenyl)-14-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
CID 177087278
21,21,24,24-tetramethyl-14-(4-naphthalen-1-ylphenyl)-28-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
CID 177086815
9-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 166592032
5,5,8,8-tetramethyl-22-[4-naphthalen-2-yl-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4(9),10,14,16,18,20,23-nonaene
CID 177086954

Frequently Asked Questions

What is the IUPAC name of 18-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene?
The IUPAC name of 18-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene (CID 177087066) is 18-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene.
What is the SMILES notation for 18-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene?
The canonical SMILES for 18-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene is CC1(C)CCC(C)(C)c2cc3c(cc21)c1c2c4c5ccccc5ccc4n(-c4ccccc4)c2ccc1n3-c1nc(-c2ccccc2)nc(-c2cccc3oc4ccccc4c23)n1.
What is the InChIKey of 18-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene?
The InChIKey is XMBAVEGSSFSARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H43N5O/c1-56(2)30-31-57(3,4)42-33-46-40(32-41(42)56)51-44(28-29-45-52(51)50-37-21-12-11-16-34(37)26-27-43(50)61(45)36-19-9-6-10-20-36)62(46)55-59-53(35-17-7-5-8-18-35)58-54(60-55)39-23-15-25-48-49(39)38-22-13-14-24-47(38)63-48/h5-29,32-33H,30-31H2,1-4H3.
What are the key properties of 18-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene?
18-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene has a molecular weight of 814.01 g/mol, XLogP of 14.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene is sourced from PubChem (CID 177087066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).