38-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-3,27-diaza-15-boratetradecacyclo[34.10.2.12,15.13,10.116,20.04,9.021,26.029,47.030,35.040,48.041,46.014,51.027,49.028,50]henpentaconta-1(47),2(50),4,6,8,10,12,14(51),16(49),17,19,21,23,25,28,30,32,34,36,38,40(48),41,43,45-tetracosaene

C78H52BN3 — CID 174095617

IUPAC38-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-3,27-diaza-15-boratetradecacyclo[34.10.2.12,15.13,10.116,20.04,9.021,26.029,47.030,35.040,48.041,46.014,51.027,49.028,50]henpentaconta-1(47),2(50),4,6,8,10,12,14(51),16(49),17,19,21,23,25,28,30,32,34,36,38,40(48),41,43,45-tetracosaene
SMILESCC(C)(c1ccccc1)c1ccc2c(c1)c1cc(C(C)(C)c3ccccc3)ccc1n2-c1cc2c3ccccc3c3c4c5c(c6c7ccccc7c(c1)c2c36)-n1c2ccccc2c2cccc(c21)B5c1cccc2c3ccccc3n-4c12
InChIInChI=1S/C78H52BN3/c1-77(2,45-21-7-5-8-22-45)47-37-39-66-58(41-47)59-42-48(78(3,4)46-23-9-6-10-24-46)38-40-67(59)80(66)49-43-60-50-25-11-13-29-54(50)69-71-68(60)61(44-49)51-26-12-14-30-55(51)70(71)76-72-75(69)81-64-35-17-15-27-52(64)56-31-19-33-62(73(56)81)79(72)63-34-20-32-57-53-28-16-18-36-65(53)82(76)74(57)63/h5-44H,1-4H3
InChIKeyVJYDWZATAVISRC-UHFFFAOYSA-N
MW1042.11 g/mol
LogP17.98
Rot. Bonds5

About 38-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-3,27-diaza-15-boratetradecacyclo[34.10.2.12,15.13,10.116,20.04,9.021,26.029,47.030,35.040,48.041,46.014,51.027,49.028,50]henpentaconta-1(47),2(50),4,6,8,10,12,14(51),16(49),17,19,21,23,25,28,30,32,34,36,38,40(48),41,43,45-tetracosaene

38-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-3,27-diaza-15-boratetradecacyclo[34.10.2.12,15.13,10.116,20.04,9.021,26.029,47.030,35.040,48.041,46.014,51.027,49.028,50]henpentaconta-1(47),2(50),4,6,8,10,12,14(51),16(49),17,19,21,23,25,28,30,32,34,36,38,40(48),41,43,45-tetracosaene (PubChem CID 174095617) has the molecular formula C78H52BN3 and a molecular weight of 1042.11 g/mol. Its IUPAC name is 38-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-3,27-diaza-15-boratetradecacyclo[34.10.2.12,15.13,10.116,20.04,9.021,26.029,47.030,35.040,48.041,46.014,51.027,49.028,50]henpentaconta-1(47),2(50),4,6,8,10,12,14(51),16(49),17,19,21,23,25,28,30,32,34,36,38,40(48),41,43,45-tetracosaene.

Molecular Properties

Compound Name38-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-3,27-diaza-15-boratetradecacyclo[34.10.2.12,15.13,10.116,20.04,9.021,26.029,47.030,35.040,48.041,46.014,51.027,49.028,50]henpentaconta-1(47),2(50),4,6,8,10,12,14(51),16(49),17,19,21,23,25,28,30,32,34,36,38,40(48),41,43,45-tetracosaene
PubChem CID174095617
Molecular FormulaC78H52BN3
Molecular Weight1042.11 g/mol
Exact Mass1041.43
IUPAC Name38-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-3,27-diaza-15-boratetradecacyclo[34.10.2.12,15.13,10.116,20.04,9.021,26.029,47.030,35.040,48.041,46.014,51.027,49.028,50]henpentaconta-1(47),2(50),4,6,8,10,12,14(51),16(49),17,19,21,23,25,28,30,32,34,36,38,40(48),41,43,45-tetracosaene
SMILESCC(C)(c1ccccc1)c1ccc2c(c1)c1cc(C(C)(C)c3ccccc3)ccc1n2-c1cc2c3ccccc3c3c4c5c(c6c7ccccc7c(c1)c2c36)-n1c2ccccc2c2cccc(c21)B5c1cccc2c3ccccc3n-4c12
InChIInChI=1S/C78H52BN3/c1-77(2,45-21-7-5-8-22-45)47-37-39-66-58(41-47)59-42-48(78(3,4)46-23-9-6-10-24-46)38-40-67(59)80(66)49-43-60-50-25-11-13-29-54(50)69-71-68(60)61(44-49)51-26-12-14-30-55(51)70(71)76-72-75(69)81-64-35-17-15-27-52(64)56-31-19-33-62(73(56)81)79(72)63-34-20-32-57-53-28-16-18-36-65(53)82(76)74(57)63/h5-44H,1-4H3
InChIKeyVJYDWZATAVISRC-UHFFFAOYSA-N
XLogP17.98
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001042.11
LogP ≤ 517.98
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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 38-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-3,27-diaza-15-boratetradecacyclo[34.10.2.12,15.13,10.116,20.04,9.021,26.029,47.030,35.040,48.041,46.014,51.027,49.028,50]henpentaconta-1(47),2(50),4,6,8,10,12,14(51),16(49),17,19,21,23,25,28,30,32,34,36,38,40(48),41,43,45-tetracosaene with MolForge

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Related Compounds

14,32-ditert-butyl-10,36-diphenyl-10,20,26,36-tetraza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.011,16.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),11(16),12,14,18,21(45),22,24,27,29(37),30(35),31,33,38,40,42,44(46)-henicosaene
CID 168799433
15-[bis[4-(2-phenylpropan-2-yl)phenyl]methyl]-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 163480212
28-carbazol-9-yl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19,21,23,26,28,30(55),32,34,36,38,40,42,44,46,48,50,52,54(56)-heptacosaene
CID 172522305
7,22,34,49-tetraphenyl-3,7,30,34-tetraza-22,49-diborahexadecacyclo[26.26.2.13,17.130,44.02,23.04,16.06,14.08,13.024,56.029,50.031,43.033,41.035,40.051,55.021,58.048,57]octapentaconta-1(54),2(23),4(16),5,8,10,12,14,17,19,21(58),24(56),25,27,29(50),31(43),32,35,37,39,41,44,46,48(57),51(55),52-hexacosaene
CID 169075639
7,12,18,23-tetratert-butyl-40-(3,6-ditert-butylcarbazol-9-yl)-3-aza-15-boratetradecacyclo[36.10.2.12,15.13,10.116,20.04,9.021,26.031,49.032,37.042,50.043,48.014,53.029,51.030,52]tripentaconta-1,4(9),5,7,10(53),11,13,16,18,20(51),21(26),22,24,30(52),31(49),32,34,36,38(50),39,41,43,45,47-tetracosaene
CID 174095267
6,11,17,22,37-pentatert-butyl-2,26-diaza-14-boradodecacyclo[25.15.1.12,9.115,19.03,8.014,43.020,25.028,41.029,34.035,40.013,45.026,44]pentatetraconta-1(43),3(8),4,6,9(45),10,12,15,17,19(44),20(25),21,23,27,29,31,33,35(40),36,38,41-henicosaene
CID 174094107
N,N-bis(4-tert-butylphenyl)-9-[3-(2-phenylpropan-2-yl)phenyl]carbazol-3-amine;9-[3,5-bis(2-phenylpropan-2-yl)phenyl]-3-carbazol-9-ylcarbazole;N,N-diphenyl-9-[4-(2-phenylpropan-2-yl)phenyl]carbazol-3-amine
CID 163526099
17-(3,5-ditert-butylphenyl)-35-phenyl-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(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28(36),29,31,33-octadecaene
CID 176851580
N,9-diphenyl-N-[4-[2-[4-(N-phenylanilino)phenyl]propan-2-yl]phenyl]carbazol-3-amine
CID 168810563
22,28,36,42-tetratert-butyl-19,25,39,45-tetraza-1,7,32-triboraheptadecacyclo[38.16.1.12,6.17,20.18,12.145,52.03,39.04,32.05,25.013,18.026,31.033,38.044,57.046,51.019,60.024,59.056,58]henhexaconta-2,4,6(61),8(60),9,11,13,15,17,20(59),21,23,26(31),27,29,33(38),34,36,40,42,44(57),46,48,50,52,54,56(58)-heptacosaene
CID 169037765
2-tert-butyl-9-carbazol-9-yl-5,12-diphenylindolo[3,2-c]carbazole
CID 58489622
18,40-ditert-butyl-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4,6,8,10,12,14(48),16(21),17,19,23,26,28,30,32,34,36(46),38(43),39,41-henicosaene
CID 176851754

Frequently Asked Questions

What is the IUPAC name of 38-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-3,27-diaza-15-boratetradecacyclo[34.10.2.12,15.13,10.116,20.04,9.021,26.029,47.030,35.040,48.041,46.014,51.027,49.028,50]henpentaconta-1(47),2(50),4,6,8,10,12,14(51),16(49),17,19,21,23,25,28,30,32,34,36,38,40(48),41,43,45-tetracosaene?
The IUPAC name of 38-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-3,27-diaza-15-boratetradecacyclo[34.10.2.12,15.13,10.116,20.04,9.021,26.029,47.030,35.040,48.041,46.014,51.027,49.028,50]henpentaconta-1(47),2(50),4,6,8,10,12,14(51),16(49),17,19,21,23,25,28,30,32,34,36,38,40(48),41,43,45-tetracosaene (CID 174095617) is 38-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-3,27-diaza-15-boratetradecacyclo[34.10.2.12,15.13,10.116,20.04,9.021,26.029,47.030,35.040,48.041,46.014,51.027,49.028,50]henpentaconta-1(47),2(50),4,6,8,10,12,14(51),16(49),17,19,21,23,25,28,30,32,34,36,38,40(48),41,43,45-tetracosaene.
What is the SMILES notation for 38-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-3,27-diaza-15-boratetradecacyclo[34.10.2.12,15.13,10.116,20.04,9.021,26.029,47.030,35.040,48.041,46.014,51.027,49.028,50]henpentaconta-1(47),2(50),4,6,8,10,12,14(51),16(49),17,19,21,23,25,28,30,32,34,36,38,40(48),41,43,45-tetracosaene?
The canonical SMILES for 38-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-3,27-diaza-15-boratetradecacyclo[34.10.2.12,15.13,10.116,20.04,9.021,26.029,47.030,35.040,48.041,46.014,51.027,49.028,50]henpentaconta-1(47),2(50),4,6,8,10,12,14(51),16(49),17,19,21,23,25,28,30,32,34,36,38,40(48),41,43,45-tetracosaene is CC(C)(c1ccccc1)c1ccc2c(c1)c1cc(C(C)(C)c3ccccc3)ccc1n2-c1cc2c3ccccc3c3c4c5c(c6c7ccccc7c(c1)c2c36)-n1c2ccccc2c2cccc(c21)B5c1cccc2c3ccccc3n-4c12.
What is the InChIKey of 38-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-3,27-diaza-15-boratetradecacyclo[34.10.2.12,15.13,10.116,20.04,9.021,26.029,47.030,35.040,48.041,46.014,51.027,49.028,50]henpentaconta-1(47),2(50),4,6,8,10,12,14(51),16(49),17,19,21,23,25,28,30,32,34,36,38,40(48),41,43,45-tetracosaene?
The InChIKey is VJYDWZATAVISRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H52BN3/c1-77(2,45-21-7-5-8-22-45)47-37-39-66-58(41-47)59-42-48(78(3,4)46-23-9-6-10-24-46)38-40-67(59)80(66)49-43-60-50-25-11-13-29-54(50)69-71-68(60)61(44-49)51-26-12-14-30-55(51)70(71)76-72-75(69)81-64-35-17-15-27-52(64)56-31-19-33-62(73(56)81)79(72)63-34-20-32-57-53-28-16-18-36-65(53)82(76)74(57)63/h5-44H,1-4H3.
What are the key properties of 38-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-3,27-diaza-15-boratetradecacyclo[34.10.2.12,15.13,10.116,20.04,9.021,26.029,47.030,35.040,48.041,46.014,51.027,49.028,50]henpentaconta-1(47),2(50),4,6,8,10,12,14(51),16(49),17,19,21,23,25,28,30,32,34,36,38,40(48),41,43,45-tetracosaene?
38-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-3,27-diaza-15-boratetradecacyclo[34.10.2.12,15.13,10.116,20.04,9.021,26.029,47.030,35.040,48.041,46.014,51.027,49.028,50]henpentaconta-1(47),2(50),4,6,8,10,12,14(51),16(49),17,19,21,23,25,28,30,32,34,36,38,40(48),41,43,45-tetracosaene has a molecular weight of 1042.11 g/mol, XLogP of 17.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 38-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-3,27-diaza-15-boratetradecacyclo[34.10.2.12,15.13,10.116,20.04,9.021,26.029,47.030,35.040,48.041,46.014,51.027,49.028,50]henpentaconta-1(47),2(50),4,6,8,10,12,14(51),16(49),17,19,21,23,25,28,30,32,34,36,38,40(48),41,43,45-tetracosaene is sourced from PubChem (CID 174095617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).