49-[2,6-bis(3-hexylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene

C92H71BN2 — CID 176876128

IUPAC49-[2,6-bis(3-hexylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene
SMILESCCCCCCc1cccc(-c2cccc(-c3cccc(CCCCCC)c3)c2-c2cc3c4c(c2)-n2c5ccc6ccccc6c5c5c6ccccc6cc(c52)B4c2cc(-c4ccccc4-c4ccccc4)cc4c5c6c7ccccc7c7ccccc7c6ccc5n-3c24)c1
InChIInChI=1S/C92H71BN2/c1-3-5-7-10-27-58-29-24-35-62(51-58)70-45-26-46-71(63-36-25-30-59(52-63)28-11-8-6-4-2)85(70)66-56-83-90-84(57-66)95-81-49-47-61-33-14-16-39-69(61)87(81)89-72-40-17-15-34-64(72)54-80(92(89)95)93(90)79-55-65(68-38-19-18-37-67(68)60-31-12-9-13-32-60)53-78-88-82(94(83)91(78)79)50-48-77-75-43-21-20-41-73(75)74-42-22-23-44-76(74)86(77)88/h9,12-26,29-57H,3-8,10-11,27-28H2,1-2H3
InChIKeyMCUPWBNCLBZHQI-UHFFFAOYSA-N
MW1215.41 g/mol
LogP23.37
Rot. Bonds15

About 49-[2,6-bis(3-hexylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene

49-[2,6-bis(3-hexylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene (PubChem CID 176876128) has the molecular formula C92H71BN2 and a molecular weight of 1215.41 g/mol. Its IUPAC name is 49-[2,6-bis(3-hexylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene.

Molecular Properties

Compound Name49-[2,6-bis(3-hexylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene
PubChem CID176876128
Molecular FormulaC92H71BN2
Molecular Weight1215.41 g/mol
Exact Mass1214.57
IUPAC Name49-[2,6-bis(3-hexylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene
SMILESCCCCCCc1cccc(-c2cccc(-c3cccc(CCCCCC)c3)c2-c2cc3c4c(c2)-n2c5ccc6ccccc6c5c5c6ccccc6cc(c52)B4c2cc(-c4ccccc4-c4ccccc4)cc4c5c6c7ccccc7c7ccccc7c6ccc5n-3c24)c1
InChIInChI=1S/C92H71BN2/c1-3-5-7-10-27-58-29-24-35-62(51-58)70-45-26-46-71(63-36-25-30-59(52-63)28-11-8-6-4-2)85(70)66-56-83-90-84(57-66)95-81-49-47-61-33-14-16-39-69(61)87(81)89-72-40-17-15-34-64(72)54-80(92(89)95)93(90)79-55-65(68-38-19-18-37-67(68)60-31-12-9-13-32-60)53-78-88-82(94(83)91(78)79)50-48-77-75-43-21-20-41-73(75)74-42-22-23-44-76(74)86(77)88/h9,12-26,29-57H,3-8,10-11,27-28H2,1-2H3
InChIKeyMCUPWBNCLBZHQI-UHFFFAOYSA-N
XLogP23.37
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001215.41
LogP ≤ 523.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 49-[2,6-bis(3-hexylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene with MolForge

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Related Compounds

49-[2,6-bis(4-tert-butylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene
CID 176876145
64-(2-phenylphenyl)-21,24,39,43-tetraza-1-boraoctadecacyclo[40.24.1.12,10.143,62.04,9.011,20.012,17.022,67.023,40.025,38.026,31.032,37.044,61.047,60.048,53.054,59.021,69.066,68]nonahexaconta-2,4,6,8,10(69),11(20),12,14,16,18,22,24,26,28,30,32,34,36,38,40,42(67),44(61),45,47(60),48,50,52,54,56,58,62(68),63,65-tritriacontaene
CID 176875928
60-[2,4-bis[4-(2-phenylpropan-2-yl)phenyl]phenyl]-1,57-diaza-37-boraheptadecacyclo[34.26.1.137,58.138,46.02,19.05,18.06,11.012,17.020,63.021,34.022,27.028,33.040,45.047,56.048,53.057,65.062,64]pentahexaconta-2(19),3,5(18),6,8,10,12,14,16,20(63),21(34),22,24,26,28,30,32,35,38,40,42,44,46(65),47(56),48,50,52,54,58(64),59,61-hentriacontaene
CID 176875445
24-(3-methyl-6-phenylcarbazol-9-yl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene
CID 177106891
24-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-21,27-diaza-1-boratetradecacyclo[24.22.1.12,10.129,42.04,9.011,20.012,17.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-2,4,6,8,10(51),11(20),12,14,16,18,22,24,26(49),28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene
CID 176825953
24-isoquinolin-4-yl-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene
CID 177106833
23-[3,5-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-pyridinyl]-30-tert-butyl-26-(4-tert-butylphenyl)-36-(2-phenylphenyl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(38),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34,36-octadecaene
CID 176876069
22,28,33-tri(phenanthren-9-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.03,16.04,9.010,15.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3(16),4,6,8,10,12,14,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene
CID 176876099
9-(21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaen-24-yl)-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
CID 177106879
40-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-22-(2-phenylphenyl)-28,33-bis(2-phenylpropan-2-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene
CID 176875912
24-benzo[c]carbazol-7-yl-21,27-diaza-1-boratetradecacyclo[24.22.1.12,10.129,42.04,9.011,20.012,17.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-2,4,6,8,10(51),11(20),12,14,16,18,22,24,26(49),28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene
CID 176826097
39-(3,6-diphenylcarbazol-9-yl)-27,32-diphenyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene
CID 176825965

Frequently Asked Questions

What is the IUPAC name of 49-[2,6-bis(3-hexylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene?
The IUPAC name of 49-[2,6-bis(3-hexylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene (CID 176876128) is 49-[2,6-bis(3-hexylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene.
What is the SMILES notation for 49-[2,6-bis(3-hexylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene?
The canonical SMILES for 49-[2,6-bis(3-hexylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene is CCCCCCc1cccc(-c2cccc(-c3cccc(CCCCCC)c3)c2-c2cc3c4c(c2)-n2c5ccc6ccccc6c5c5c6ccccc6cc(c52)B4c2cc(-c4ccccc4-c4ccccc4)cc4c5c6c7ccccc7c7ccccc7c6ccc5n-3c24)c1.
What is the InChIKey of 49-[2,6-bis(3-hexylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene?
The InChIKey is MCUPWBNCLBZHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H71BN2/c1-3-5-7-10-27-58-29-24-35-62(51-58)70-45-26-46-71(63-36-25-30-59(52-63)28-11-8-6-4-2)85(70)66-56-83-90-84(57-66)95-81-49-47-61-33-14-16-39-69(61)87(81)89-72-40-17-15-34-64(72)54-80(92(89)95)93(90)79-55-65(68-38-19-18-37-67(68)60-31-12-9-13-32-60)53-78-88-82(94(83)91(78)79)50-48-77-75-43-21-20-41-73(75)74-42-22-23-44-76(74)86(77)88/h9,12-26,29-57H,3-8,10-11,27-28H2,1-2H3.
What are the key properties of 49-[2,6-bis(3-hexylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene?
49-[2,6-bis(3-hexylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene has a molecular weight of 1215.41 g/mol, XLogP of 23.37, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 49-[2,6-bis(3-hexylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene is sourced from PubChem (CID 176876128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).