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

C65H60BN3 — CID 174131215

IUPAC6,11-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
SMILESCC1(C)c2ccccc2N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3cccc1c32)n1c2ccc(C35CC6CC(CC(C6)C3)C5)cc2c2cc(C35CC6CC(CC(C6)C3)C5)cc-4c21
InChIInChI=1S/C65H60BN3/c1-63(2)54-16-9-10-19-58(54)68-59-32-49(67(47-12-5-3-6-13-47)48-14-7-4-8-15-48)31-51-53-30-46(65-36-42-25-43(37-65)27-44(26-42)38-65)29-52-50-28-45(64-33-39-22-40(34-64)24-41(23-39)35-64)20-21-57(50)69(61(52)53)66(60(51)59)56-18-11-17-55(63)62(56)68/h3-21,28-32,39-44H,22-27,33-38H2,1-2H3
InChIKeyAODBKPMTMSYMRN-UHFFFAOYSA-N
MW894.03 g/mol
LogP15.26
Rot. Bonds5

About 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

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 (PubChem CID 174131215) has the molecular formula C65H60BN3 and a molecular weight of 894.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,11-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
PubChem CID174131215
Molecular FormulaC65H60BN3
Molecular Weight894.03 g/mol
Exact Mass893.49
IUPAC Name6,11-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
SMILESCC1(C)c2ccccc2N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3cccc1c32)n1c2ccc(C35CC6CC(CC(C6)C3)C5)cc2c2cc(C35CC6CC(CC(C6)C3)C5)cc-4c21
InChIInChI=1S/C65H60BN3/c1-63(2)54-16-9-10-19-58(54)68-59-32-49(67(47-12-5-3-6-13-47)48-14-7-4-8-15-48)31-51-53-30-46(65-36-42-25-43(37-65)27-44(26-42)38-65)29-52-50-28-45(64-33-39-22-40(34-64)24-41(23-39)35-64)20-21-57(50)69(61(52)53)66(60(51)59)56-18-11-17-55(63)62(56)68/h3-21,28-32,39-44H,22-27,33-38H2,1-2H3
InChIKeyAODBKPMTMSYMRN-UHFFFAOYSA-N
XLogP15.26
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.03
LogP ≤ 515.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 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
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)-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
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)-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-ditert-butyl-N,N-diphenyl-26-thia-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 174127294
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
N,N-diphenyl-7-thia-14,35-diaza-1-boradecacyclo[17.16.1.12,6.120,24.08,13.015,36.025,34.027,32.014,38.035,37]octatriaconta-2(38),3,5,8,10,12,15,17,19(36),20,22,24(37),25,27,29,31,33-heptadecaen-17-amine
CID 174016521
30,30-dimethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-3,5,7,9(38),10,12,14,16,18,20,22(36),24,26,28,31,33,35(37)-heptadecaene
CID 174126630
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
6,11-bis(6-tricyclo[4.3.1.03,8]decanyl)-23,33-dithia-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(39),15,17,19,21,24,27,29,31,34,36,38(40)-octadecaene
CID 174142343
14-N,14-N,34-N,34-N,11,31-hexakis-phenyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5,7,9,12,14,16(44),17,19,21(43),25,27,29,32,34,36(42),37,39-nonadecaene-14,34-diamine
CID 172507889

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3cccc1c32)n1c2ccc(C35CC6CC(CC(C6)C3)C5)cc2c2cc(C35CC6CC(CC(C6)C3)C5)cc-4c21.
What is the InChIKey of 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?
The InChIKey is AODBKPMTMSYMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H60BN3/c1-63(2)54-16-9-10-19-58(54)68-59-32-49(67(47-12-5-3-6-13-47)48-14-7-4-8-15-48)31-51-53-30-46(65-36-42-25-43(37-65)27-44(26-42)38-65)29-52-50-28-45(64-33-39-22-40(34-64)24-41(23-39)35-64)20-21-57(50)69(61(52)53)66(60(51)59)56-18-11-17-55(63)62(56)68/h3-21,28-32,39-44H,22-27,33-38H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 894.03 g/mol, XLogP of 15.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174131215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).