19-dibenzofuran-3-yl-7-methyl-28-(4-methylphenyl)-6-phenyl-5,7,11,28-tetraza-1-boraoctacyclo[16.10.2.02,10.04,8.011,30.012,17.021,29.022,27]triaconta-2,4(8),5,9,12,14,16,18,20,22,24,26,29-tridecaene

C51H33BN4O — CID 174115207

IUPAC19-dibenzofuran-3-yl-7-methyl-28-(4-methylphenyl)-6-phenyl-5,7,11,28-tetraza-1-boraoctacyclo[16.10.2.02,10.04,8.011,30.012,17.021,29.022,27]triaconta-2,4(8),5,9,12,14,16,18,20,22,24,26,29-tridecaene
SMILESCc1ccc(N2B3c4cc5nc(-c6ccccc6)n(C)c5cc4-n4c5ccccc5c5c(-c6ccc7c(c6)oc6ccccc67)cc(c3c54)-c3ccccc32)cc1
InChIInChI=1S/C51H33BN4O/c1-30-20-23-33(24-21-30)56-43-18-10-6-14-34(43)39-27-38(32-22-25-36-35-15-8-11-19-46(35)57-47(36)26-32)48-37-16-7-9-17-42(37)55-44-29-45-41(28-40(44)52(56)49(39)50(48)55)53-51(54(45)2)31-12-4-3-5-13-31/h3-29H,1-2H3
InChIKeyGJWKAWDLDMMMDA-UHFFFAOYSA-N
MW728.66 g/mol
LogP11.45
Rot. Bonds3

About 19-dibenzofuran-3-yl-7-methyl-28-(4-methylphenyl)-6-phenyl-5,7,11,28-tetraza-1-boraoctacyclo[16.10.2.02,10.04,8.011,30.012,17.021,29.022,27]triaconta-2,4(8),5,9,12,14,16,18,20,22,24,26,29-tridecaene

19-dibenzofuran-3-yl-7-methyl-28-(4-methylphenyl)-6-phenyl-5,7,11,28-tetraza-1-boraoctacyclo[16.10.2.02,10.04,8.011,30.012,17.021,29.022,27]triaconta-2,4(8),5,9,12,14,16,18,20,22,24,26,29-tridecaene (PubChem CID 174115207) has the molecular formula C51H33BN4O and a molecular weight of 728.66 g/mol. Its IUPAC name is 19-dibenzofuran-3-yl-7-methyl-28-(4-methylphenyl)-6-phenyl-5,7,11,28-tetraza-1-boraoctacyclo[16.10.2.02,10.04,8.011,30.012,17.021,29.022,27]triaconta-2,4(8),5,9,12,14,16,18,20,22,24,26,29-tridecaene.

Molecular Properties

Compound Name19-dibenzofuran-3-yl-7-methyl-28-(4-methylphenyl)-6-phenyl-5,7,11,28-tetraza-1-boraoctacyclo[16.10.2.02,10.04,8.011,30.012,17.021,29.022,27]triaconta-2,4(8),5,9,12,14,16,18,20,22,24,26,29-tridecaene
PubChem CID174115207
Molecular FormulaC51H33BN4O
Molecular Weight728.66 g/mol
Exact Mass728.27
IUPAC Name19-dibenzofuran-3-yl-7-methyl-28-(4-methylphenyl)-6-phenyl-5,7,11,28-tetraza-1-boraoctacyclo[16.10.2.02,10.04,8.011,30.012,17.021,29.022,27]triaconta-2,4(8),5,9,12,14,16,18,20,22,24,26,29-tridecaene
SMILESCc1ccc(N2B3c4cc5nc(-c6ccccc6)n(C)c5cc4-n4c5ccccc5c5c(-c6ccc7c(c6)oc6ccccc67)cc(c3c54)-c3ccccc32)cc1
InChIInChI=1S/C51H33BN4O/c1-30-20-23-33(24-21-30)56-43-18-10-6-14-34(43)39-27-38(32-22-25-36-35-15-8-11-19-46(35)57-47(36)26-32)48-37-16-7-9-17-42(37)55-44-29-45-41(28-40(44)52(56)49(39)50(48)55)53-51(54(45)2)31-12-4-3-5-13-31/h3-29H,1-2H3
InChIKeyGJWKAWDLDMMMDA-UHFFFAOYSA-N
XLogP11.45
TPSA39.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.66
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 19-dibenzofuran-3-yl-7-methyl-28-(4-methylphenyl)-6-phenyl-5,7,11,28-tetraza-1-boraoctacyclo[16.10.2.02,10.04,8.011,30.012,17.021,29.022,27]triaconta-2,4(8),5,9,12,14,16,18,20,22,24,26,29-tridecaene with MolForge

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Related Compounds

32-(4-methylphenyl)-6-phenyl-5-oxa-7,11,32-triaza-1-boranonacyclo[16.14.2.02,10.04,8.011,34.012,17.019,24.025,33.026,31]tetratriaconta-2,4(8),6,9,12,14,16,18(34),19,21,23,25(33),26,28,30-pentadecaene
CID 174114967
40-tert-butyl-25-(4-tert-butylphenyl)-32-methyl-31-phenyl-9-oxa-21-thia-25,30,32,36-tetraza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15,17,19,22,27,29(33),30,34,37(42),38,40-nonadecaene
CID 174119944
18-(9,9-dimethylfluoren-3-yl)-6,6,30-trimethyl-2-(4-methylphenyl)-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,7,9,11,13,16,18,20,22,24,27(32),28,30,33-pentadecaene
CID 174114415
11-(2-carbazol-9-ylphenyl)-17-dibenzofuran-3-yl-20-phenyl-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene
CID 177103943
9-(2-dibenzofuran-3-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 171438000
7-[3-(3-methyl-2-phenylbenzimidazol-5-yl)phenyl]-[1]benzofuro[2,3-b]carbazole
CID 90324751
4-[9-(2-dibenzofuran-3-ylphenyl)carbazol-2-yl]-9-phenylcarbazole
CID 166509813
4-[3-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole
CID 146572654
18,18-dimethyl-22-(4-methylphenyl)-28-phenyl-27-oxa-22,33-diaza-23-boraundecacyclo[21.16.2.02,7.08,41.09,21.011,19.012,17.024,32.026,30.033,40.034,39]hentetraconta-1(40),2,4,6,8(41),9(21),10,12,14,16,19,24,26(30),28,31,34,36,38-octadecaene
CID 174114887
23,23-dimethyl-18-(4-methylphenyl)-N,N-diphenyl-9-(2-phenylphenyl)-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-15-amine
CID 174115359
5-[3-(4-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine
CID 168848157
27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-11-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene
CID 174123443

Frequently Asked Questions

What is the IUPAC name of 19-dibenzofuran-3-yl-7-methyl-28-(4-methylphenyl)-6-phenyl-5,7,11,28-tetraza-1-boraoctacyclo[16.10.2.02,10.04,8.011,30.012,17.021,29.022,27]triaconta-2,4(8),5,9,12,14,16,18,20,22,24,26,29-tridecaene?
The IUPAC name of 19-dibenzofuran-3-yl-7-methyl-28-(4-methylphenyl)-6-phenyl-5,7,11,28-tetraza-1-boraoctacyclo[16.10.2.02,10.04,8.011,30.012,17.021,29.022,27]triaconta-2,4(8),5,9,12,14,16,18,20,22,24,26,29-tridecaene (CID 174115207) is 19-dibenzofuran-3-yl-7-methyl-28-(4-methylphenyl)-6-phenyl-5,7,11,28-tetraza-1-boraoctacyclo[16.10.2.02,10.04,8.011,30.012,17.021,29.022,27]triaconta-2,4(8),5,9,12,14,16,18,20,22,24,26,29-tridecaene.
What is the SMILES notation for 19-dibenzofuran-3-yl-7-methyl-28-(4-methylphenyl)-6-phenyl-5,7,11,28-tetraza-1-boraoctacyclo[16.10.2.02,10.04,8.011,30.012,17.021,29.022,27]triaconta-2,4(8),5,9,12,14,16,18,20,22,24,26,29-tridecaene?
The canonical SMILES for 19-dibenzofuran-3-yl-7-methyl-28-(4-methylphenyl)-6-phenyl-5,7,11,28-tetraza-1-boraoctacyclo[16.10.2.02,10.04,8.011,30.012,17.021,29.022,27]triaconta-2,4(8),5,9,12,14,16,18,20,22,24,26,29-tridecaene is Cc1ccc(N2B3c4cc5nc(-c6ccccc6)n(C)c5cc4-n4c5ccccc5c5c(-c6ccc7c(c6)oc6ccccc67)cc(c3c54)-c3ccccc32)cc1.
What is the InChIKey of 19-dibenzofuran-3-yl-7-methyl-28-(4-methylphenyl)-6-phenyl-5,7,11,28-tetraza-1-boraoctacyclo[16.10.2.02,10.04,8.011,30.012,17.021,29.022,27]triaconta-2,4(8),5,9,12,14,16,18,20,22,24,26,29-tridecaene?
The InChIKey is GJWKAWDLDMMMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33BN4O/c1-30-20-23-33(24-21-30)56-43-18-10-6-14-34(43)39-27-38(32-22-25-36-35-15-8-11-19-46(35)57-47(36)26-32)48-37-16-7-9-17-42(37)55-44-29-45-41(28-40(44)52(56)49(39)50(48)55)53-51(54(45)2)31-12-4-3-5-13-31/h3-29H,1-2H3.
What are the key properties of 19-dibenzofuran-3-yl-7-methyl-28-(4-methylphenyl)-6-phenyl-5,7,11,28-tetraza-1-boraoctacyclo[16.10.2.02,10.04,8.011,30.012,17.021,29.022,27]triaconta-2,4(8),5,9,12,14,16,18,20,22,24,26,29-tridecaene?
19-dibenzofuran-3-yl-7-methyl-28-(4-methylphenyl)-6-phenyl-5,7,11,28-tetraza-1-boraoctacyclo[16.10.2.02,10.04,8.011,30.012,17.021,29.022,27]triaconta-2,4(8),5,9,12,14,16,18,20,22,24,26,29-tridecaene has a molecular weight of 728.66 g/mol, XLogP of 11.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-dibenzofuran-3-yl-7-methyl-28-(4-methylphenyl)-6-phenyl-5,7,11,28-tetraza-1-boraoctacyclo[16.10.2.02,10.04,8.011,30.012,17.021,29.022,27]triaconta-2,4(8),5,9,12,14,16,18,20,22,24,26,29-tridecaene is sourced from PubChem (CID 174115207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).