9,13,32,35-tetraphenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaene

C58H36B2N4S — CID 162739406

IUPAC9,13,32,35-tetraphenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaene
SMILESc1ccc(-c2ccc3c(c2)B2c4sc5c6c4N(c4ccccc4N6c4cccc6c4B5c4ccc(-c5ccccc5)cc4N6c4ccccc4)c4cccc(c42)N3c2ccccc2)cc1
InChIInChI=1S/C58H36B2N4S/c1-5-17-37(18-6-1)39-32-34-45-44(35-39)60-54-48(61(45)41-21-9-3-10-22-41)27-15-30-51(54)64-47-26-14-13-25-46(47)63-50-29-16-28-49-53(50)59(57-55(63)56(64)58(60)65-57)43-33-31-40(38-19-7-2-8-20-38)36-52(43)62(49)42-23-11-4-12-24-42/h1-36H
InChIKeyHSDBOHGBITYBCY-UHFFFAOYSA-N
MW842.65 g/mol
LogP11.56
Rot. Bonds4

About 9,13,32,35-tetraphenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaene

9,13,32,35-tetraphenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaene (PubChem CID 162739406) has the molecular formula C58H36B2N4S and a molecular weight of 842.65 g/mol. Its IUPAC name is 9,13,32,35-tetraphenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaene.

Molecular Properties

Compound Name9,13,32,35-tetraphenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaene
PubChem CID162739406
Molecular FormulaC58H36B2N4S
Molecular Weight842.65 g/mol
Exact Mass842.28
IUPAC Name9,13,32,35-tetraphenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaene
SMILESc1ccc(-c2ccc3c(c2)B2c4sc5c6c4N(c4ccccc4N6c4cccc6c4B5c4ccc(-c5ccccc5)cc4N6c4ccccc4)c4cccc(c42)N3c2ccccc2)cc1
InChIInChI=1S/C58H36B2N4S/c1-5-17-37(18-6-1)39-32-34-45-44(35-39)60-54-48(61(45)41-21-9-3-10-22-41)27-15-30-51(54)64-47-26-14-13-25-46(47)63-50-29-16-28-49-53(50)59(57-55(63)56(64)58(60)65-57)43-33-31-40(38-19-7-2-8-20-38)36-52(43)62(49)42-23-11-4-12-24-42/h1-36H
InChIKeyHSDBOHGBITYBCY-UHFFFAOYSA-N
XLogP11.56
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.65
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9,13,32,35-tetraphenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaene with MolForge

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Related Compounds

29-methyl-N,N,9,13,32,35-hexakis-phenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaen-16-amine
CID 174140627
9,47-diphenyl-20,37,55-trithia-13,25,32,44-tetraza-1,6-diborapentadecacyclo[34.14.2.221,24.12,5.03,32.04,25.06,23.07,12.013,22.014,19.026,31.033,51.038,43.044,52.045,50]pentapentaconta-2,4,7(12),8,10,14,16,18,21,23,26,28,30,33(51),34,36(52),38,40,42,45(50),46,48,53-tricosaene
CID 174141316
17,19-dimethyl-5,9,27,30-tetraphenyl-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene
CID 169298400
4,11,17-triphenyl-8,14-bis(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 167381179
13,32-bis(4-tert-butylphenyl)-29-methyl-N,N,10,36-tetraphenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaen-16-amine
CID 174140646
2,19,25,27,47,50-hexakis-phenyl-56-thia-2,7,14,19,25,32,43,50-octaza-35,40-diboraheptadecacyclo[41.11.1.120,24.136,39.03,42.06,41.07,38.08,13.014,37.015,34.018,33.026,31.030,35.040,45.044,49.051,55.032,57]heptapentaconta-1(55),3(42),4,6(41),8,10,12,15(34),16,18(33),20(57),21,23,26,28,30,36,38,44(49),45,47,51,53-tricosaene
CID 174141351
5,12,17,19,24,30-hexakis-phenyl-9,27-bis(4-phenylphenyl)-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene
CID 174141070
4,11,17-triphenyl-14-(2-phenylphenyl)-8-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 167381220
4,8-diphenyl-14-(3,4,5-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
CID 167381288
4-(4-dibenzothiophen-2-ylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 153317108
3,18-diphenyl-8-(3-phenylphenyl)-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 167381182
4,11,17-triphenyl-14-(2-phenylphenyl)-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 167381304

Frequently Asked Questions

What is the IUPAC name of 9,13,32,35-tetraphenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaene?
The IUPAC name of 9,13,32,35-tetraphenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaene (CID 162739406) is 9,13,32,35-tetraphenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaene.
What is the SMILES notation for 9,13,32,35-tetraphenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaene?
The canonical SMILES for 9,13,32,35-tetraphenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaene is c1ccc(-c2ccc3c(c2)B2c4sc5c6c4N(c4ccccc4N6c4cccc6c4B5c4ccc(-c5ccccc5)cc4N6c4ccccc4)c4cccc(c42)N3c2ccccc2)cc1.
What is the InChIKey of 9,13,32,35-tetraphenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaene?
The InChIKey is HSDBOHGBITYBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36B2N4S/c1-5-17-37(18-6-1)39-32-34-45-44(35-39)60-54-48(61(45)41-21-9-3-10-22-41)27-15-30-51(54)64-47-26-14-13-25-46(47)63-50-29-16-28-49-53(50)59(57-55(63)56(64)58(60)65-57)43-33-31-40(38-19-7-2-8-20-38)36-52(43)62(49)42-23-11-4-12-24-42/h1-36H.
What are the key properties of 9,13,32,35-tetraphenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaene?
9,13,32,35-tetraphenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaene has a molecular weight of 842.65 g/mol, XLogP of 11.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,13,32,35-tetraphenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaene is sourced from PubChem (CID 162739406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).