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]

C69H57BN2 — CID 174133516

IUPAC6,11-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]
SMILESc1ccc(-c2cc3c4c(c2)N2c5ccccc5C5(c6ccccc6-c6ccccc65)c5cccc(c52)B4n2c4ccc(C56CC7CC(CC(C7)C5)C6)cc4c4cc(C56CC7CC(CC(C7)C5)C6)cc-3c42)cc1
InChIInChI=1S/C69H57BN2/c1-2-11-46(12-3-1)47-29-53-55-33-49(68-37-43-26-44(38-68)28-45(27-43)39-68)32-54-52-31-48(67-34-40-23-41(35-67)25-42(24-40)36-67)21-22-61(52)72(65(54)55)70-60-19-10-18-59-66(60)71(63(30-47)64(53)70)62-20-9-8-17-58(62)69(59)56-15-6-4-13-50(56)51-14-5-7-16-57(51)69/h1-22,29-33,40-45H,23-28,34-39H2
InChIKeyFJEGTHFLPUMTLL-UHFFFAOYSA-N
MW925.04 g/mol
LogP15.49
Rot. Bonds3

About 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]

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] (PubChem CID 174133516) has the molecular formula C69H57BN2 and a molecular weight of 925.04 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name6,11-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]
PubChem CID174133516
Molecular FormulaC69H57BN2
Molecular Weight925.04 g/mol
Exact Mass924.46
IUPAC Name6,11-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]
SMILESc1ccc(-c2cc3c4c(c2)N2c5ccccc5C5(c6ccccc6-c6ccccc65)c5cccc(c52)B4n2c4ccc(C56CC7CC(CC(C7)C5)C6)cc4c4cc(C56CC7CC(CC(C7)C5)C6)cc-3c42)cc1
InChIInChI=1S/C69H57BN2/c1-2-11-46(12-3-1)47-29-53-55-33-49(68-37-43-26-44(38-68)28-45(27-43)39-68)32-54-52-31-48(67-34-40-23-41(35-67)25-42(24-40)36-67)21-22-61(52)72(65(54)55)70-60-19-10-18-59-66(60)71(63(30-47)64(53)70)62-20-9-8-17-58(62)69(59)56-15-6-4-13-50(56)51-14-5-7-16-57(51)69/h1-22,29-33,40-45H,23-28,34-39H2
InChIKeyFJEGTHFLPUMTLL-UHFFFAOYSA-N
XLogP15.49
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.04
LogP ≤ 515.49
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-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] with MolForge

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Related Compounds

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)-26,26-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)-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
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
4,9-bis(1-adamantyl)-16-methyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(32),19(33),20,22,25,27,29-pentadecaene
CID 174130815
17-(2-methylphenyl)-7,7-diphenyl-14,35-diaza-1-boradecacyclo[17.16.1.12,6.120,24.08,13.015,36.025,34.026,31.014,38.035,37]octatriaconta-2(38),3,5,8,10,12,15,17,19(36),20,22,24(37),25(34),26,28,30,32-heptadecaene
CID 174014940
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
20,25-bis(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-15-methyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.05,10.013,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),18,20,22(31),23(28),24,26-tetradecaene
CID 174142102
17-methyl-7,7-diphenyl-14,35-diaza-1-boradecacyclo[17.16.1.12,6.120,24.08,13.015,36.025,34.026,31.014,38.035,37]octatriaconta-2(38),3,5,8,10,12,15,17,19(36),20,22,24(37),25(34),26,28,30,32-heptadecaene
CID 174017105
6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-16,16-dimethyl-40-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14,17,19,21,23,25(44),27,29(41),30,32,34,36,38,42-icosaene
CID 174131142
6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-36-thia-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.015,20.024,40.025,37.026,35.028,33.013,42]dotetraconta-3(8),4,6,9(42),10,12,14(41),15,17,19,21,24(40),25(37),26,28,30,32,34,38-nonadecaene
CID 174133615
6,6,9,9-tetramethyl-15,25,25-triphenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene
CID 174123290

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is c1ccc(-c2cc3c4c(c2)N2c5ccccc5C5(c6ccccc6-c6ccccc65)c5cccc(c52)B4n2c4ccc(C56CC7CC(CC(C7)C5)C6)cc4c4cc(C56CC7CC(CC(C7)C5)C6)cc-3c42)cc1.
What is the InChIKey of 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]?
The InChIKey is FJEGTHFLPUMTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H57BN2/c1-2-11-46(12-3-1)47-29-53-55-33-49(68-37-43-26-44(38-68)28-45(27-43)39-68)32-54-52-31-48(67-34-40-23-41(35-67)25-42(24-40)36-67)21-22-61(52)72(65(54)55)70-60-19-10-18-59-66(60)71(63(30-47)64(53)70)62-20-9-8-17-58(62)69(59)56-15-6-4-13-50(56)51-14-5-7-16-57(51)69/h1-22,29-33,40-45H,23-28,34-39H2.
What are the key properties of 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]?
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] has a molecular weight of 925.04 g/mol, XLogP of 15.49, 3 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-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] is sourced from PubChem (CID 174133516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).