9,22-bis(2,4,6-triphenylphenyl)-9,22-diaza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene

C72H48B2N2 — CID 166568299

IUPAC9,22-bis(2,4,6-triphenylphenyl)-9,22-diaza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene
SMILESc1ccc(-c2cc(-c3ccccc3)c(N3c4ccccc4B4c5cccc6c5B(c5ccccc5N6c5c(-c6ccccc6)cc(-c6ccccc6)cc5-c5ccccc5)c5cccc3c54)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C72H48B2N2/c1-7-25-49(26-8-1)55-45-57(51-29-11-3-12-30-51)71(58(46-55)52-31-13-4-14-32-52)75-65-41-21-19-37-61(65)73-64-40-24-44-68-70(64)74(63-39-23-43-67(75)69(63)73)62-38-20-22-42-66(62)76(68)72-59(53-33-15-5-16-34-53)47-56(50-27-9-2-10-28-50)48-60(72)54-35-17-6-18-36-54/h1-48H
InChIKeyXSBBYLROQBXMSU-UHFFFAOYSA-N
MW962.81 g/mol
LogP14.60
Rot. Bonds8

About 9,22-bis(2,4,6-triphenylphenyl)-9,22-diaza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene

9,22-bis(2,4,6-triphenylphenyl)-9,22-diaza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene (PubChem CID 166568299) has the molecular formula C72H48B2N2 and a molecular weight of 962.81 g/mol. Its IUPAC name is 9,22-bis(2,4,6-triphenylphenyl)-9,22-diaza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene.

Molecular Properties

Compound Name9,22-bis(2,4,6-triphenylphenyl)-9,22-diaza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene
PubChem CID166568299
Molecular FormulaC72H48B2N2
Molecular Weight962.81 g/mol
Exact Mass962.40
IUPAC Name9,22-bis(2,4,6-triphenylphenyl)-9,22-diaza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene
SMILESc1ccc(-c2cc(-c3ccccc3)c(N3c4ccccc4B4c5cccc6c5B(c5ccccc5N6c5c(-c6ccccc6)cc(-c6ccccc6)cc5-c5ccccc5)c5cccc3c54)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C72H48B2N2/c1-7-25-49(26-8-1)55-45-57(51-29-11-3-12-30-51)71(58(46-55)52-31-13-4-14-32-52)75-65-41-21-19-37-61(65)73-64-40-24-44-68-70(64)74(63-39-23-43-67(75)69(63)73)62-38-20-22-42-66(62)76(68)72-59(53-33-15-5-16-34-53)47-56(50-27-9-2-10-28-50)48-60(72)54-35-17-6-18-36-54/h1-48H
InChIKeyXSBBYLROQBXMSU-UHFFFAOYSA-N
XLogP14.60
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.81
LogP ≤ 514.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9,22-bis(2,4,6-triphenylphenyl)-9,22-diaza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene with MolForge

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Related Compounds

11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-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-nonaene
CID 158286502
14-(2,6-diphenylphenyl)-11-(3,5-diphenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 169038366
8,14-bis(2,6-diphenylphenyl)-11-phenoxy-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-nonaene
CID 171416496
11-tert-butyl-8,14-bis[2-phenyl-6-(2-phenylphenyl)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-nonaene
CID 176790297
CID 168831476
CID 168831476
12,18,28-tris(2,6-diphenylphenyl)-15,25-diphenyl-22-triphenylen-2-yl-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-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene
CID 168843458
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
5,16-diphenyl-1-aza-13,19-diboranonacyclo[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(31),15,17,20,22,24,26(32),27,29-pentadecaene
CID 169068720
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
8,14-diphenyl-11-(3-phenylphenyl)-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-nonaene
CID 123824531
4,5,10,12,14-pentakis-phenyl-8-(4-phenylphenyl)-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-nonaene
CID 167381242
2-(2,6-diphenylphenyl)-2,16-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene-30-thione;2-(2-phenylphenyl)-2,16-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene-30-thione;2-phenyl-30-(2-phenylphenyl)-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene;2-(2,4,6-triphenylphenyl)-2,16-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene-30-thione
CID 165053698

Frequently Asked Questions

What is the IUPAC name of 9,22-bis(2,4,6-triphenylphenyl)-9,22-diaza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene?
The IUPAC name of 9,22-bis(2,4,6-triphenylphenyl)-9,22-diaza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene (CID 166568299) is 9,22-bis(2,4,6-triphenylphenyl)-9,22-diaza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene.
What is the SMILES notation for 9,22-bis(2,4,6-triphenylphenyl)-9,22-diaza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene?
The canonical SMILES for 9,22-bis(2,4,6-triphenylphenyl)-9,22-diaza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene is c1ccc(-c2cc(-c3ccccc3)c(N3c4ccccc4B4c5cccc6c5B(c5ccccc5N6c5c(-c6ccccc6)cc(-c6ccccc6)cc5-c5ccccc5)c5cccc3c54)c(-c3ccccc3)c2)cc1.
What is the InChIKey of 9,22-bis(2,4,6-triphenylphenyl)-9,22-diaza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene?
The InChIKey is XSBBYLROQBXMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H48B2N2/c1-7-25-49(26-8-1)55-45-57(51-29-11-3-12-30-51)71(58(46-55)52-31-13-4-14-32-52)75-65-41-21-19-37-61(65)73-64-40-24-44-68-70(64)74(63-39-23-43-67(75)69(63)73)62-38-20-22-42-66(62)76(68)72-59(53-33-15-5-16-34-53)47-56(50-27-9-2-10-28-50)48-60(72)54-35-17-6-18-36-54/h1-48H.
What are the key properties of 9,22-bis(2,4,6-triphenylphenyl)-9,22-diaza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene?
9,22-bis(2,4,6-triphenylphenyl)-9,22-diaza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene has a molecular weight of 962.81 g/mol, XLogP of 14.60, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,22-bis(2,4,6-triphenylphenyl)-9,22-diaza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene is sourced from PubChem (CID 166568299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).