50-(3-carbazol-9-ylphenyl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43,45,47,49,51,53(56)-heptacosaene

C72H40BN3 — CID 174134853

IUPAC50-(3-carbazol-9-ylphenyl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43,45,47,49,51,53(56)-heptacosaene
SMILESc1cc(-c2ccc3c4c2c2ccccc2n4-c2cccc4c2B3c2c3c5ccccc5c5ccccc5c3cc3c5cc6c7ccccc7c7ccccc7c6cc5n-4c23)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C72H40BN3/c1-4-23-48-44(19-1)45-20-2-5-24-49(45)56-40-66-57(38-55(48)56)59-39-58-50-25-6-3-21-46(50)47-22-7-8-28-53(47)67(58)70-71(59)76(66)65-34-16-33-64-69(65)73(70)60-36-35-43(68-54-29-11-14-32-63(54)75(64)72(60)68)41-17-15-18-42(37-41)74-61-30-12-9-26-51(61)52-27-10-13-31-62(52)74/h1-40H
InChIKeyFLTCQZYNRMNMEB-UHFFFAOYSA-N
MW957.95 g/mol
LogP16.71
Rot. Bonds2

About 50-(3-carbazol-9-ylphenyl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43,45,47,49,51,53(56)-heptacosaene

50-(3-carbazol-9-ylphenyl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43,45,47,49,51,53(56)-heptacosaene (PubChem CID 174134853) has the molecular formula C72H40BN3 and a molecular weight of 957.95 g/mol. Its IUPAC name is 50-(3-carbazol-9-ylphenyl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43,45,47,49,51,53(56)-heptacosaene.

Molecular Properties

Compound Name50-(3-carbazol-9-ylphenyl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43,45,47,49,51,53(56)-heptacosaene
PubChem CID174134853
Molecular FormulaC72H40BN3
Molecular Weight957.95 g/mol
Exact Mass957.33
IUPAC Name50-(3-carbazol-9-ylphenyl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43,45,47,49,51,53(56)-heptacosaene
SMILESc1cc(-c2ccc3c4c2c2ccccc2n4-c2cccc4c2B3c2c3c5ccccc5c5ccccc5c3cc3c5cc6c7ccccc7c7ccccc7c6cc5n-4c23)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C72H40BN3/c1-4-23-48-44(19-1)45-20-2-5-24-49(45)56-40-66-57(38-55(48)56)59-39-58-50-25-6-3-21-46(50)47-22-7-8-28-53(47)67(58)70-71(59)76(66)65-34-16-33-64-69(65)73(70)60-36-35-43(68-54-29-11-14-32-63(54)75(64)72(60)68)41-17-15-18-42(37-41)74-61-30-12-9-26-51(61)52-27-10-13-31-62(52)74/h1-40H
InChIKeyFLTCQZYNRMNMEB-UHFFFAOYSA-N
XLogP16.71
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.95
LogP ≤ 516.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 50-(3-carbazol-9-ylphenyl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43,45,47,49,51,53(56)-heptacosaene with MolForge

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Related Compounds

5,36-diphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3,5,7(40),8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaene
CID 170519927
32-carbazol-9-yl-26-(2,6-diphenylphenyl)-10,23,36-triphenyl-10,20,26,36-tetraza-1-boraundecacyclo[19.18.1.12,13.03,11.04,9.014,19.025,40.027,39.029,37.030,35.020,41]hentetraconta-2(41),3(11),4,6,8,12,14,16,18,21(40),22,24,27,29(37),30(35),31,33,38-octadecaene
CID 176811986
46,51-di(dibenzothiophen-3-yl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43(48),44,46,49(56),50,52-heptacosaene
CID 176875421
23,31-di(carbazol-9-yl)-20,34-diaza-27-boratridecacyclo[51.3.1.02,7.08,13.014,19.020,56.021,26.027,55.028,33.034,54.035,40.041,46.047,52]heptapentaconta-1(57),2,4,6,8,10,12,14,16,18,21(26),22,24,28(33),29,31,35,37,39,41,43,45,47,49,51,53,55-heptacosaene
CID 168811800
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
9-phenyl-4-[7-[3-(3-triphenylen-2-ylcarbazol-9-yl)phenyl]triphenylen-2-yl]carbazole
CID 126548022
6-(3-carbazol-9-ylphenyl)-8,15,16-trimethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene
CID 162424597
25-phenyl-2,21,25-triaza-14-boraundecacyclo[19.16.2.12,9.03,8.014,38.015,20.022,34.024,32.026,31.035,39.013,40]tetraconta-1(38),3,5,7,9,11,13(40),15,17,19,22(34),23,26,28,30,32,35(39),36-octadecaene
CID 177271863
5,16-bis(4-ethenylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
CID 169018523
5-phenyl-11-[2-(3-phenylphenyl)phenyl]indolo[3,2-b]carbazole
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26,30,34-triphenyl-20,26,30,34,40-pentaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene
CID 156621733
5-[3-(9-phenylcarbazol-3-yl)phenyl]-7-(3-phenylphenyl)indolo[2,3-b]carbazole;5-[3-(9-phenylcarbazol-4-yl)phenyl]-7-(4-phenylphenyl)indolo[2,3-b]carbazole;5-[4-(9-phenylcarbazol-4-yl)phenyl]-7-(4-phenylphenyl)indolo[2,3-b]carbazole;7-phenyl-5-[4-(9-phenylcarbazol-4-yl)phenyl]indolo[2,3-b]carbazole
CID 157490123

Frequently Asked Questions

What is the IUPAC name of 50-(3-carbazol-9-ylphenyl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43,45,47,49,51,53(56)-heptacosaene?
The IUPAC name of 50-(3-carbazol-9-ylphenyl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43,45,47,49,51,53(56)-heptacosaene (CID 174134853) is 50-(3-carbazol-9-ylphenyl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43,45,47,49,51,53(56)-heptacosaene.
What is the SMILES notation for 50-(3-carbazol-9-ylphenyl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43,45,47,49,51,53(56)-heptacosaene?
The canonical SMILES for 50-(3-carbazol-9-ylphenyl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43,45,47,49,51,53(56)-heptacosaene is c1cc(-c2ccc3c4c2c2ccccc2n4-c2cccc4c2B3c2c3c5ccccc5c5ccccc5c3cc3c5cc6c7ccccc7c7ccccc7c6cc5n-4c23)cc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 50-(3-carbazol-9-ylphenyl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43,45,47,49,51,53(56)-heptacosaene?
The InChIKey is FLTCQZYNRMNMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H40BN3/c1-4-23-48-44(19-1)45-20-2-5-24-49(45)56-40-66-57(38-55(48)56)59-39-58-50-25-6-3-21-46(50)47-22-7-8-28-53(47)67(58)70-71(59)76(66)65-34-16-33-64-69(65)73(70)60-36-35-43(68-54-29-11-14-32-63(54)75(64)72(60)68)41-17-15-18-42(37-41)74-61-30-12-9-26-51(61)52-27-10-13-31-62(52)74/h1-40H.
What are the key properties of 50-(3-carbazol-9-ylphenyl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43,45,47,49,51,53(56)-heptacosaene?
50-(3-carbazol-9-ylphenyl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43,45,47,49,51,53(56)-heptacosaene has a molecular weight of 957.95 g/mol, XLogP of 16.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 50-(3-carbazol-9-ylphenyl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43,45,47,49,51,53(56)-heptacosaene is sourced from PubChem (CID 174134853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).