6,11-bis(1-adamantyl)-16,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene

C68H59BN2 — CID 174133511

IUPAC6,11-bis(1-adamantyl)-16,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene
SMILESc1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4c5c(cc(-c6ccccc6)cc53)-c3cc(C56CC7CC(CC(C7)C5)C6)cc5c6cc(C78CC9CC(CC(C9)C7)C8)ccc6n4c35)cc2)cc1
InChIInChI=1S/C68H59BN2/c1-4-10-48(11-5-1)51-16-20-56(21-17-51)70-63-22-18-52(49-12-6-2-7-13-49)31-61(63)69-65-58(30-53(32-64(65)70)50-14-8-3-9-15-50)60-35-55(68-39-45-27-46(40-68)29-47(28-45)41-68)34-59-57-33-54(19-23-62(57)71(69)66(59)60)67-36-42-24-43(37-67)26-44(25-42)38-67/h1-23,30-35,42-47H,24-29,36-41H2
InChIKeyRRXNWWJLSKINAZ-UHFFFAOYSA-N
MW915.05 g/mol
LogP16.15
Rot. Bonds6

About 6,11-bis(1-adamantyl)-16,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene

6,11-bis(1-adamantyl)-16,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene (PubChem CID 174133511) has the molecular formula C68H59BN2 and a molecular weight of 915.05 g/mol. Its IUPAC name is 6,11-bis(1-adamantyl)-16,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene.

Molecular Properties

Compound Name6,11-bis(1-adamantyl)-16,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene
PubChem CID174133511
Molecular FormulaC68H59BN2
Molecular Weight915.05 g/mol
Exact Mass914.48
IUPAC Name6,11-bis(1-adamantyl)-16,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene
SMILESc1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4c5c(cc(-c6ccccc6)cc53)-c3cc(C56CC7CC(CC(C7)C5)C6)cc5c6cc(C78CC9CC(CC(C9)C7)C8)ccc6n4c35)cc2)cc1
InChIInChI=1S/C68H59BN2/c1-4-10-48(11-5-1)51-16-20-56(21-17-51)70-63-22-18-52(49-12-6-2-7-13-49)31-61(63)69-65-58(30-53(32-64(65)70)50-14-8-3-9-15-50)60-35-55(68-39-45-27-46(40-68)29-47(28-45)41-68)34-59-57-33-54(19-23-62(57)71(69)66(59)60)67-36-42-24-43(37-67)26-44(25-42)38-67/h1-23,30-35,42-47H,24-29,36-41H2
InChIKeyRRXNWWJLSKINAZ-UHFFFAOYSA-N
XLogP16.15
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.05
LogP ≤ 516.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6,11-bis(1-adamantyl)-16,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene with MolForge

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Related Compounds

6,11-bis(1-adamantyl)-16-phenylspiro[2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene-26,9'-fluorene]
CID 174133516
4-phenyl-8-(4-phenylphenyl)-23,28-bis(6-tricyclo[4.3.1.03,8]decanyl)-11-thia-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene
CID 174142337
6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-33-thia-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.016,21.024,36.026,34.027,32.013,38]octatriaconta-3(8),4,6,9(38),10,12,14,16,18,20,22(37),24,26(34),27,29,31,35-heptadecaene
CID 174133608
4,9-bis(1-adamantyl)-16-phenyl-32-(4-phenylphenyl)-28-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.021,29.022,27.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20,22,24,26,29-pentadecaene
CID 174133577
6,11-bis(1-adamantyl)-26,26-dimethyl-N,N-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,20,22,24,27,29,31(33)-pentadecaen-16-amine
CID 174131215
6,11-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-21-thia-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.022,31.024,29.013,34]tetratriaconta-3(8),4,6,9(34),10,12,14(33),15,17,20(32),22,24,26,28,30-pentadecaen-16-amine
CID 174131234
27,32-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-22-methyl-4-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7,9,11,13,16,20,22,24(37),25,27,29(38),30(35),31,33-heptadecaene
CID 174130778
6,11-bis(1-bicyclo[3.3.1]nonanyl)-16-(2,6-dimethylphenyl)-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene
CID 174130844
6,11-bis(1-adamantyl)-23,23-dimethyl-33,33-diphenyl-2,26-diaza-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.017,22.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(39),27,29,31,34,36,38(40)-octadecaene
CID 174131126
6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-23,30-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.029,41.031,40.033,38.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14(44),15,17,19,21,24,27,29(41),31,33,35,37,39,42-icosaene
CID 174131059
14-phenyl-10-(4-phenylphenyl)-22,27-bis(2,4,6-trimethylphenyl)-10,18-diaza-17-boraoctacyclo[15.12.1.118,25.02,7.09,30.011,16.019,24.029,31]hentriaconta-1,7,9(30),11(16),12,14,19(24),20,22,25(31),26,28-dodecaene
CID 171749712
6,11-bis(1-adamantyl)-23,28-ditert-butyl-15-methoxy-16-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
CID 174133638

Frequently Asked Questions

What is the IUPAC name of 6,11-bis(1-adamantyl)-16,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene?
The IUPAC name of 6,11-bis(1-adamantyl)-16,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene (CID 174133511) is 6,11-bis(1-adamantyl)-16,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene.
What is the SMILES notation for 6,11-bis(1-adamantyl)-16,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene?
The canonical SMILES for 6,11-bis(1-adamantyl)-16,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene is c1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4c5c(cc(-c6ccccc6)cc53)-c3cc(C56CC7CC(CC(C7)C5)C6)cc5c6cc(C78CC9CC(CC(C9)C7)C8)ccc6n4c35)cc2)cc1.
What is the InChIKey of 6,11-bis(1-adamantyl)-16,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene?
The InChIKey is RRXNWWJLSKINAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H59BN2/c1-4-10-48(11-5-1)51-16-20-56(21-17-51)70-63-22-18-52(49-12-6-2-7-13-49)31-61(63)69-65-58(30-53(32-64(65)70)50-14-8-3-9-15-50)60-35-55(68-39-45-27-46(40-68)29-47(28-45)41-68)34-59-57-33-54(19-23-62(57)71(69)66(59)60)67-36-42-24-43(37-67)26-44(25-42)38-67/h1-23,30-35,42-47H,24-29,36-41H2.
What are the key properties of 6,11-bis(1-adamantyl)-16,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene?
6,11-bis(1-adamantyl)-16,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene has a molecular weight of 915.05 g/mol, XLogP of 16.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-bis(1-adamantyl)-16,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene is sourced from PubChem (CID 174133511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).