13,32-diphenyl-41-selena-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-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene

C46H28B2N4Se — CID 169298438

IUPAC13,32-diphenyl-41-selena-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-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene
SMILESc1ccc(N2c3ccccc3B3c4[se]c5c6c4N(c4ccccc4N6c4cccc6c4B5c4ccccc4N6c4ccccc4)c4cccc2c43)cc1
InChIInChI=1S/C46H28B2N4Se/c1-3-15-29(16-4-1)49-33-21-9-7-19-31(33)47-41-37(49)25-13-27-39(41)51-35-23-11-12-24-36(35)52-40-28-14-26-38-42(40)48(46-44(52)43(51)45(47)53-46)32-20-8-10-22-34(32)50(38)30-17-5-2-6-18-30/h1-28H
InChIKeyXZXIWDVJKUSUFY-UHFFFAOYSA-N
MW737.34 g/mol
LogP7.22
Rot. Bonds2

About 13,32-diphenyl-41-selena-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-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene

13,32-diphenyl-41-selena-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-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene (PubChem CID 169298438) has the molecular formula C46H28B2N4Se and a molecular weight of 737.34 g/mol. Its IUPAC name is 13,32-diphenyl-41-selena-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-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene.

Molecular Properties

Compound Name13,32-diphenyl-41-selena-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-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene
PubChem CID169298438
Molecular FormulaC46H28B2N4Se
Molecular Weight737.34 g/mol
Exact Mass738.17
IUPAC Name13,32-diphenyl-41-selena-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-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene
SMILESc1ccc(N2c3ccccc3B3c4[se]c5c6c4N(c4ccccc4N6c4cccc6c4B5c4ccccc4N6c4ccccc4)c4cccc2c43)cc1
InChIInChI=1S/C46H28B2N4Se/c1-3-15-29(16-4-1)49-33-21-9-7-19-31(33)47-41-37(49)25-13-27-39(41)51-35-23-11-12-24-36(35)52-40-28-14-26-38-42(40)48(46-44(52)43(51)45(47)53-46)32-20-8-10-22-34(32)50(38)30-17-5-2-6-18-30/h1-28H
InChIKeyXZXIWDVJKUSUFY-UHFFFAOYSA-N
XLogP7.22
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.34
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 13,32-diphenyl-41-selena-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-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene with MolForge

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Related Compounds

13,16,29,32-tetraphenyl-41-selena-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-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene
CID 169298450
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
14,40-diphenyl-14,20,34,40-tetraza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21,23,25,28,30,32,35,37,39(47),41,43,45-henicosaene
CID 166007012
5,11,22,28-tetraphenyl-5,11,22,28-tetraza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2,4(19),6,8,10(36),12,14,16,20,23,25,27(35),29,31,33-pentadecaene
CID 123463711
12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 123419959
7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.05,24.06,21.014,19.031,39.033,38.020,40]tetraconta-2(25),3,5(24),6(21),8,10,12(40),14,16,18,22,27,29,31(39),33,35,37-heptadecaene
CID 123385638
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;8-phenyl-14-(2-phenylphenyl)-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 160796704
trimethyl-[4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]silane
CID 163412714
17,29-di(carbazol-9-yl)-14,32-diphenyl-14,20,26,32-tetraza-1,7,39-triboratridecacyclo[23.19.1.12,6.17,15.126,40.127,31.08,13.021,45.033,38.019,48.020,49.039,47.044,46]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21(45),22,24,27,29,31(47),33,35,37,40(46),41,43-henicosaene
CID 169037922
14-phenyl-6-(2-phenylpropan-2-yl)-8-[2-(2-phenylpropan-2-yl)phenyl]-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 167399508
18,22-bis(4-methylphenyl)-12,28-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 142466941
triphenyl-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)silane
CID 171767026

Frequently Asked Questions

What is the IUPAC name of 13,32-diphenyl-41-selena-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-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene?
The IUPAC name of 13,32-diphenyl-41-selena-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-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene (CID 169298438) is 13,32-diphenyl-41-selena-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-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene.
What is the SMILES notation for 13,32-diphenyl-41-selena-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-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene?
The canonical SMILES for 13,32-diphenyl-41-selena-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-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene is c1ccc(N2c3ccccc3B3c4[se]c5c6c4N(c4ccccc4N6c4cccc6c4B5c4ccccc4N6c4ccccc4)c4cccc2c43)cc1.
What is the InChIKey of 13,32-diphenyl-41-selena-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-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene?
The InChIKey is XZXIWDVJKUSUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28B2N4Se/c1-3-15-29(16-4-1)49-33-21-9-7-19-31(33)47-41-37(49)25-13-27-39(41)51-35-23-11-12-24-36(35)52-40-28-14-26-38-42(40)48(46-44(52)43(51)45(47)53-46)32-20-8-10-22-34(32)50(38)30-17-5-2-6-18-30/h1-28H.
What are the key properties of 13,32-diphenyl-41-selena-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-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene?
13,32-diphenyl-41-selena-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-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene has a molecular weight of 737.34 g/mol, XLogP of 7.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13,32-diphenyl-41-selena-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-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene is sourced from PubChem (CID 169298438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).