43-[3-(3-phenylphenyl)phenyl]-1,7,26,43-tetraza-19,33-diborahexadecacyclo[32.17.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.036,44.037,42.045,52.046,51.018,53]tetrapentaconta-2,4,6(54),8,10,12,14,16,18(53),20(25),21,23,27(32),28,30,34,36(44),37,39,41,45(52),46,48,50-tetracosaene

C66H36B2N4 — CID 176762207

IUPAC43-[3-(3-phenylphenyl)phenyl]-1,7,26,43-tetraza-19,33-diborahexadecacyclo[32.17.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.036,44.037,42.045,52.046,51.018,53]tetrapentaconta-2,4,6(54),8,10,12,14,16,18(53),20(25),21,23,27(32),28,30,34,36(44),37,39,41,45(52),46,48,50-tetracosaene
SMILESc1ccc(-c2cccc(-c3cccc(-n4c5ccccc5c5cc6c7c(c8ccccc8n7-c7cc8c9c%10c7B6c6cccc7c%11cccc(c%11n-%10c67)B9c6cccc7c9ccccc9n-8c67)c54)c3)c2)cc1
InChIInChI=1S/C66H36B2N4/c1-2-15-37(16-3-1)38-17-10-18-39(33-38)40-19-11-20-41(34-40)69-53-30-7-5-22-43(53)48-35-52-65-58(64(48)69)47-23-6-9-32-55(47)71(65)57-36-56-59-66-60(57)68(52)51-29-14-26-46-45-25-13-28-50(62(45)72(66)63(46)51)67(59)49-27-12-24-44-42-21-4-8-31-54(42)70(56)61(44)49/h1-36H
InChIKeyIHRSSFLROVJVQJ-UHFFFAOYSA-N
MW906.67 g/mol
LogP11.69
Rot. Bonds3

About 43-[3-(3-phenylphenyl)phenyl]-1,7,26,43-tetraza-19,33-diborahexadecacyclo[32.17.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.036,44.037,42.045,52.046,51.018,53]tetrapentaconta-2,4,6(54),8,10,12,14,16,18(53),20(25),21,23,27(32),28,30,34,36(44),37,39,41,45(52),46,48,50-tetracosaene

43-[3-(3-phenylphenyl)phenyl]-1,7,26,43-tetraza-19,33-diborahexadecacyclo[32.17.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.036,44.037,42.045,52.046,51.018,53]tetrapentaconta-2,4,6(54),8,10,12,14,16,18(53),20(25),21,23,27(32),28,30,34,36(44),37,39,41,45(52),46,48,50-tetracosaene (PubChem CID 176762207) has the molecular formula C66H36B2N4 and a molecular weight of 906.67 g/mol. Its IUPAC name is 43-[3-(3-phenylphenyl)phenyl]-1,7,26,43-tetraza-19,33-diborahexadecacyclo[32.17.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.036,44.037,42.045,52.046,51.018,53]tetrapentaconta-2,4,6(54),8,10,12,14,16,18(53),20(25),21,23,27(32),28,30,34,36(44),37,39,41,45(52),46,48,50-tetracosaene.

Molecular Properties

Compound Name43-[3-(3-phenylphenyl)phenyl]-1,7,26,43-tetraza-19,33-diborahexadecacyclo[32.17.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.036,44.037,42.045,52.046,51.018,53]tetrapentaconta-2,4,6(54),8,10,12,14,16,18(53),20(25),21,23,27(32),28,30,34,36(44),37,39,41,45(52),46,48,50-tetracosaene
PubChem CID176762207
Molecular FormulaC66H36B2N4
Molecular Weight906.67 g/mol
Exact Mass906.31
IUPAC Name43-[3-(3-phenylphenyl)phenyl]-1,7,26,43-tetraza-19,33-diborahexadecacyclo[32.17.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.036,44.037,42.045,52.046,51.018,53]tetrapentaconta-2,4,6(54),8,10,12,14,16,18(53),20(25),21,23,27(32),28,30,34,36(44),37,39,41,45(52),46,48,50-tetracosaene
SMILESc1ccc(-c2cccc(-c3cccc(-n4c5ccccc5c5cc6c7c(c8ccccc8n7-c7cc8c9c%10c7B6c6cccc7c%11cccc(c%11n-%10c67)B9c6cccc7c9ccccc9n-8c67)c54)c3)c2)cc1
InChIInChI=1S/C66H36B2N4/c1-2-15-37(16-3-1)38-17-10-18-39(33-38)40-19-11-20-41(34-40)69-53-30-7-5-22-43(53)48-35-52-65-58(64(48)69)47-23-6-9-32-55(47)71(65)57-36-56-59-66-60(57)68(52)51-29-14-26-46-45-25-13-28-50(62(45)72(66)63(46)51)67(59)49-27-12-24-44-42-21-4-8-31-54(42)70(56)61(44)49/h1-36H
InChIKeyIHRSSFLROVJVQJ-UHFFFAOYSA-N
XLogP11.69
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.67
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 43-[3-(3-phenylphenyl)phenyl]-1,7,26,43-tetraza-19,33-diborahexadecacyclo[32.17.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.036,44.037,42.045,52.046,51.018,53]tetrapentaconta-2,4,6(54),8,10,12,14,16,18(53),20(25),21,23,27(32),28,30,34,36(44),37,39,41,45(52),46,48,50-tetracosaene with MolForge

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Related Compounds

30,46,46-triphenyl-1,7,26,30-tetraza-46-sila-19,40-diborahexadecacyclo[39.11.1.12,6.17,14.03,40.04,26.05,19.08,13.020,25.024,28.027,39.029,37.031,36.045,53.047,52.018,54]pentapentaconta-2,4,6(55),8,10,12,14,16,18(54),20(25),21,23,27,29(37),31,33,35,38,41(53),42,44,47,49,51-tetracosaene
CID 176762123
4,16-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
CID 169068731
N,N,11,35-tetraphenyl-11,20,26,35-tetraza-1-boratridecacyclo[23.19.1.12,13.126,33.04,12.05,10.014,19.021,45.027,32.034,42.036,41.020,47.044,46]heptatetraconta-2,4(12),5,7,9,13(47),14,16,18,21,23,25(45),27,29,31,33(46),34(42),36,38,40,43-henicosaen-23-amine
CID 170519919
5-phenyl-12-[3-(3-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 153011834
9,18-diphenyl-27-[3-(4-phenylphenyl)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 138730085
5-(3-phenylphenyl)-12-[3-(3-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 164847593
1,10,37-triaza-25-boratridecacyclo[22.18.1.110,17.125,38.126,30.02,7.08,43.09,22.011,16.031,36.021,46.037,45.042,44]hexatetraconta-2,4,6,8(43),9(22),11,13,15,17(46),18,20,23,26(45),27,29,31,33,35,38(44),39,41-henicosaene
CID 170535660
11-carbazol-9-yl-16-(2,3-dihydrocarbazol-9-yl)-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20(25),21,23,27(32),28,30,34(45),35,37,39,41,43-henicosaene
CID 174026168
12-(4-carbazol-9-ylphenyl)-5-(3-phenylphenyl)indolo[3,2-c]carbazole
CID 134168741
5,35-diphenyl-14,20,35-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.028,36.029,34.014,40.019,39]tetraconta-1(37),3,5,7(40),8,10,12,15(39),16,18,21,23,25,27(38),28(36),29,31,33-octadecaene
CID 170519935
11-phenyl-12-[9-(3-phenylphenyl)carbazol-1-yl]indolo[2,3-a]carbazole
CID 164800329
12-(3-phenylphenyl)-5-[4-(4-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 122598833

Frequently Asked Questions

What is the IUPAC name of 43-[3-(3-phenylphenyl)phenyl]-1,7,26,43-tetraza-19,33-diborahexadecacyclo[32.17.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.036,44.037,42.045,52.046,51.018,53]tetrapentaconta-2,4,6(54),8,10,12,14,16,18(53),20(25),21,23,27(32),28,30,34,36(44),37,39,41,45(52),46,48,50-tetracosaene?
The IUPAC name of 43-[3-(3-phenylphenyl)phenyl]-1,7,26,43-tetraza-19,33-diborahexadecacyclo[32.17.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.036,44.037,42.045,52.046,51.018,53]tetrapentaconta-2,4,6(54),8,10,12,14,16,18(53),20(25),21,23,27(32),28,30,34,36(44),37,39,41,45(52),46,48,50-tetracosaene (CID 176762207) is 43-[3-(3-phenylphenyl)phenyl]-1,7,26,43-tetraza-19,33-diborahexadecacyclo[32.17.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.036,44.037,42.045,52.046,51.018,53]tetrapentaconta-2,4,6(54),8,10,12,14,16,18(53),20(25),21,23,27(32),28,30,34,36(44),37,39,41,45(52),46,48,50-tetracosaene.
What is the SMILES notation for 43-[3-(3-phenylphenyl)phenyl]-1,7,26,43-tetraza-19,33-diborahexadecacyclo[32.17.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.036,44.037,42.045,52.046,51.018,53]tetrapentaconta-2,4,6(54),8,10,12,14,16,18(53),20(25),21,23,27(32),28,30,34,36(44),37,39,41,45(52),46,48,50-tetracosaene?
The canonical SMILES for 43-[3-(3-phenylphenyl)phenyl]-1,7,26,43-tetraza-19,33-diborahexadecacyclo[32.17.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.036,44.037,42.045,52.046,51.018,53]tetrapentaconta-2,4,6(54),8,10,12,14,16,18(53),20(25),21,23,27(32),28,30,34,36(44),37,39,41,45(52),46,48,50-tetracosaene is c1ccc(-c2cccc(-c3cccc(-n4c5ccccc5c5cc6c7c(c8ccccc8n7-c7cc8c9c%10c7B6c6cccc7c%11cccc(c%11n-%10c67)B9c6cccc7c9ccccc9n-8c67)c54)c3)c2)cc1.
What is the InChIKey of 43-[3-(3-phenylphenyl)phenyl]-1,7,26,43-tetraza-19,33-diborahexadecacyclo[32.17.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.036,44.037,42.045,52.046,51.018,53]tetrapentaconta-2,4,6(54),8,10,12,14,16,18(53),20(25),21,23,27(32),28,30,34,36(44),37,39,41,45(52),46,48,50-tetracosaene?
The InChIKey is IHRSSFLROVJVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H36B2N4/c1-2-15-37(16-3-1)38-17-10-18-39(33-38)40-19-11-20-41(34-40)69-53-30-7-5-22-43(53)48-35-52-65-58(64(48)69)47-23-6-9-32-55(47)71(65)57-36-56-59-66-60(57)68(52)51-29-14-26-46-45-25-13-28-50(62(45)72(66)63(46)51)67(59)49-27-12-24-44-42-21-4-8-31-54(42)70(56)61(44)49/h1-36H.
What are the key properties of 43-[3-(3-phenylphenyl)phenyl]-1,7,26,43-tetraza-19,33-diborahexadecacyclo[32.17.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.036,44.037,42.045,52.046,51.018,53]tetrapentaconta-2,4,6(54),8,10,12,14,16,18(53),20(25),21,23,27(32),28,30,34,36(44),37,39,41,45(52),46,48,50-tetracosaene?
43-[3-(3-phenylphenyl)phenyl]-1,7,26,43-tetraza-19,33-diborahexadecacyclo[32.17.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.036,44.037,42.045,52.046,51.018,53]tetrapentaconta-2,4,6(54),8,10,12,14,16,18(53),20(25),21,23,27(32),28,30,34,36(44),37,39,41,45(52),46,48,50-tetracosaene has a molecular weight of 906.67 g/mol, XLogP of 11.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 43-[3-(3-phenylphenyl)phenyl]-1,7,26,43-tetraza-19,33-diborahexadecacyclo[32.17.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.036,44.037,42.045,52.046,51.018,53]tetrapentaconta-2,4,6(54),8,10,12,14,16,18(53),20(25),21,23,27(32),28,30,34,36(44),37,39,41,45(52),46,48,50-tetracosaene is sourced from PubChem (CID 176762207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).