9-(3-butyl-5-iodophenyl)-27-(3,5-dibutylphenyl)-17,19-diphenyl-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),3,5,7,10(41),11,13,16,19,22,24,26(40),28,30,32,35(39),36-heptadecaene

C70H59B2IN4S — CID 162739413

IUPAC9-(3-butyl-5-iodophenyl)-27-(3,5-dibutylphenyl)-17,19-diphenyl-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),3,5,7,10(41),11,13,16,19,22,24,26(40),28,30,32,35(39),36-heptadecaene
SMILESCCCCc1cc(I)cc(N2c3ccccc3B3c4ccc5c6c4N(c4cccc2c43)c2c(-c3ccccc3)sc(-c3ccccc3)c2N6c2cccc3c2B5c2ccccc2N3c2cc(CCCC)cc(CCCC)c2)c1
InChIInChI=1S/C70H59B2IN4S/c1-4-7-22-45-39-46(23-8-5-2)42-51(41-45)74-57-31-18-16-29-53(57)71-55-37-38-56-66-65(55)76(61-35-20-33-59(74)63(61)71)67-68(70(49-27-14-11-15-28-49)78-69(67)48-25-12-10-13-26-48)77(66)62-36-21-34-60-64(62)72(56)54-30-17-19-32-58(54)75(60)52-43-47(24-9-6-3)40-50(73)44-52/h10-21,25-44H,4-9,22-24H2,1-3H3
InChIKeyMHOIUUOVQHXQQW-UHFFFAOYSA-N
MW1136.86 g/mol
LogP16.19
Rot. Bonds13

About 9-(3-butyl-5-iodophenyl)-27-(3,5-dibutylphenyl)-17,19-diphenyl-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),3,5,7,10(41),11,13,16,19,22,24,26(40),28,30,32,35(39),36-heptadecaene

9-(3-butyl-5-iodophenyl)-27-(3,5-dibutylphenyl)-17,19-diphenyl-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),3,5,7,10(41),11,13,16,19,22,24,26(40),28,30,32,35(39),36-heptadecaene (PubChem CID 162739413) has the molecular formula C70H59B2IN4S and a molecular weight of 1136.86 g/mol. Its IUPAC name is 9-(3-butyl-5-iodophenyl)-27-(3,5-dibutylphenyl)-17,19-diphenyl-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),3,5,7,10(41),11,13,16,19,22,24,26(40),28,30,32,35(39),36-heptadecaene.

Molecular Properties

Compound Name9-(3-butyl-5-iodophenyl)-27-(3,5-dibutylphenyl)-17,19-diphenyl-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),3,5,7,10(41),11,13,16,19,22,24,26(40),28,30,32,35(39),36-heptadecaene
PubChem CID162739413
Molecular FormulaC70H59B2IN4S
Molecular Weight1136.86 g/mol
Exact Mass1136.37
IUPAC Name9-(3-butyl-5-iodophenyl)-27-(3,5-dibutylphenyl)-17,19-diphenyl-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),3,5,7,10(41),11,13,16,19,22,24,26(40),28,30,32,35(39),36-heptadecaene
SMILESCCCCc1cc(I)cc(N2c3ccccc3B3c4ccc5c6c4N(c4cccc2c43)c2c(-c3ccccc3)sc(-c3ccccc3)c2N6c2cccc3c2B5c2ccccc2N3c2cc(CCCC)cc(CCCC)c2)c1
InChIInChI=1S/C70H59B2IN4S/c1-4-7-22-45-39-46(23-8-5-2)42-51(41-45)74-57-31-18-16-29-53(57)71-55-37-38-56-66-65(55)76(61-35-20-33-59(74)63(61)71)67-68(70(49-27-14-11-15-28-49)78-69(67)48-25-12-10-13-26-48)77(66)62-36-21-34-60-64(62)72(56)54-30-17-19-32-58(54)75(60)52-43-47(24-9-6-3)40-50(73)44-52/h10-21,25-44H,4-9,22-24H2,1-3H3
InChIKeyMHOIUUOVQHXQQW-UHFFFAOYSA-N
XLogP16.19
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001136.86
LogP ≤ 516.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-(3-butyl-5-iodophenyl)-27-(3,5-dibutylphenyl)-17,19-diphenyl-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),3,5,7,10(41),11,13,16,19,22,24,26(40),28,30,32,35(39),36-heptadecaene with MolForge

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Related Compounds

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-pentyl-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 164970250
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
8-(4-butyl-2-methylphenyl)-N-naphthalen-1-yl-N,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-nonaen-5-amine
CID 163539556
9,47-dibutyl-12,45-dimethyl-55-thia-12,19,25,32,38,45-hexaza-1,6-diborapentadecacyclo[31.17.1.12,5.16,20.17,11.138,46.03,32.04,25.013,18.026,31.037,51.039,44.019,54.024,53.050,52]pentapentaconta-2,4,7,9,11(54),13,15,17,20(53),21,23,26,28,30,33,35,37(51),39,41,43,46,48,50(52)-tricosaene
CID 174141151
7,27-bis(4-tert-butylphenyl)-4,10-diphenyl-1,7,27-triaza-14,20-diboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21,23,25,28(34),29,31-pentadecaene
CID 169068772
9,27-bis(3,5-diphenylphenyl)-5,17,19,30-tetraphenyl-18-selena-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 169298509
11-butyl-4-dibenzofuran-4-yl-8,14-bis(2,6-diphenylphenyl)-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 171736858
8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 162505107
9,12,18,25,27,34,40,42-octakis-phenyl-26-thia-5,12,18,23,29,34,40,47-octaza-2,50-diboraheptadecacyclo[27.24.2.15,13.135,39.02,7.03,22.04,19.06,11.023,54.024,28.030,49.033,48.041,46.045,50.051,55.017,57.047,56]heptapentaconta-1(54),3(22),4(19),6(11),7,9,13,15,17(57),20,24,27,30(49),31,33(48),35(56),36,38,41,43,45,51(55),52-tricosaene
CID 174141246
8-(4-phenylphenyl)-14-(3,4,5-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 167381271
3-methyl-5-(2-methylphenyl)-12,16,22-triphenyl-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaene
CID 174110828

Frequently Asked Questions

What is the IUPAC name of 9-(3-butyl-5-iodophenyl)-27-(3,5-dibutylphenyl)-17,19-diphenyl-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),3,5,7,10(41),11,13,16,19,22,24,26(40),28,30,32,35(39),36-heptadecaene?
The IUPAC name of 9-(3-butyl-5-iodophenyl)-27-(3,5-dibutylphenyl)-17,19-diphenyl-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),3,5,7,10(41),11,13,16,19,22,24,26(40),28,30,32,35(39),36-heptadecaene (CID 162739413) is 9-(3-butyl-5-iodophenyl)-27-(3,5-dibutylphenyl)-17,19-diphenyl-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),3,5,7,10(41),11,13,16,19,22,24,26(40),28,30,32,35(39),36-heptadecaene.
What is the SMILES notation for 9-(3-butyl-5-iodophenyl)-27-(3,5-dibutylphenyl)-17,19-diphenyl-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),3,5,7,10(41),11,13,16,19,22,24,26(40),28,30,32,35(39),36-heptadecaene?
The canonical SMILES for 9-(3-butyl-5-iodophenyl)-27-(3,5-dibutylphenyl)-17,19-diphenyl-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),3,5,7,10(41),11,13,16,19,22,24,26(40),28,30,32,35(39),36-heptadecaene is CCCCc1cc(I)cc(N2c3ccccc3B3c4ccc5c6c4N(c4cccc2c43)c2c(-c3ccccc3)sc(-c3ccccc3)c2N6c2cccc3c2B5c2ccccc2N3c2cc(CCCC)cc(CCCC)c2)c1.
What is the InChIKey of 9-(3-butyl-5-iodophenyl)-27-(3,5-dibutylphenyl)-17,19-diphenyl-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),3,5,7,10(41),11,13,16,19,22,24,26(40),28,30,32,35(39),36-heptadecaene?
The InChIKey is MHOIUUOVQHXQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H59B2IN4S/c1-4-7-22-45-39-46(23-8-5-2)42-51(41-45)74-57-31-18-16-29-53(57)71-55-37-38-56-66-65(55)76(61-35-20-33-59(74)63(61)71)67-68(70(49-27-14-11-15-28-49)78-69(67)48-25-12-10-13-26-48)77(66)62-36-21-34-60-64(62)72(56)54-30-17-19-32-58(54)75(60)52-43-47(24-9-6-3)40-50(73)44-52/h10-21,25-44H,4-9,22-24H2,1-3H3.
What are the key properties of 9-(3-butyl-5-iodophenyl)-27-(3,5-dibutylphenyl)-17,19-diphenyl-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),3,5,7,10(41),11,13,16,19,22,24,26(40),28,30,32,35(39),36-heptadecaene?
9-(3-butyl-5-iodophenyl)-27-(3,5-dibutylphenyl)-17,19-diphenyl-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),3,5,7,10(41),11,13,16,19,22,24,26(40),28,30,32,35(39),36-heptadecaene has a molecular weight of 1136.86 g/mol, XLogP of 16.19, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-butyl-5-iodophenyl)-27-(3,5-dibutylphenyl)-17,19-diphenyl-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),3,5,7,10(41),11,13,16,19,22,24,26(40),28,30,32,35(39),36-heptadecaene is sourced from PubChem (CID 162739413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).