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

C50H42BN3S — CID 174127294

IUPAC6,11-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
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2B1c2cccc4c2N(c2ccccc2S4)c2cc(N(c4ccccc4)c4ccccc4)cc-3c21
InChIInChI=1S/C50H42BN3S/c1-49(2,3)31-24-25-41-36(26-31)38-27-32(50(4,5)6)28-39-37-29-35(52(33-16-9-7-10-17-33)34-18-11-8-12-19-34)30-43-46(37)51(54(41)47(38)39)40-20-15-23-45-48(40)53(43)42-21-13-14-22-44(42)55-45/h7-30H,1-6H3
InChIKeyVEVZZNBAVFWZHU-UHFFFAOYSA-N
MW727.79 g/mol
LogP12.74
Rot. Bonds3

About 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

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 (PubChem CID 174127294) has the molecular formula C50H42BN3S and a molecular weight of 727.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,11-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
PubChem CID174127294
Molecular FormulaC50H42BN3S
Molecular Weight727.79 g/mol
Exact Mass727.32
IUPAC Name6,11-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
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2B1c2cccc4c2N(c2ccccc2S4)c2cc(N(c4ccccc4)c4ccccc4)cc-3c21
InChIInChI=1S/C50H42BN3S/c1-49(2,3)31-24-25-41-36(26-31)38-27-32(50(4,5)6)28-39-37-29-35(52(33-16-9-7-10-17-33)34-18-11-8-12-19-34)30-43-46(37)51(54(41)47(38)39)40-20-15-23-45-48(40)53(43)42-21-13-14-22-44(42)55-45/h7-30H,1-6H3
InChIKeyVEVZZNBAVFWZHU-UHFFFAOYSA-N
XLogP12.74
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.79
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
6,11-ditert-butyl-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 174130102
6,11-ditert-butyl-19-(4-tert-butyl-2-phenylphenyl)-16-methyl-N,N-diphenyl-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-dodecaen-23-amine
CID 174126918
20,25-ditert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23(28),24,26-tetradecaen-5-amine
CID 174126984
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
CID 156896418
CID 156896418
17-tert-butyl-34-phenyl-30-oxa-7,23-dithia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene
CID 174125406
6,11-ditert-butyl-33,33-diphenyl-17-thia-2,26-diaza-33-sila-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.018,23.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),18,20,22,25(39),27,29,31,34,36,38(40)-octadecaene
CID 174127607
26-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-37-oxa-10,30-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.04,9.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),4,6,8,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaen-14-amine
CID 174126873
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
16-(3,5-ditert-butylphenyl)-5,12-dimethyl-N,N-diphenyl-16,37-diaza-1-boradecacyclo[19.16.1.122,30.02,15.04,13.06,11.017,38.024,29.031,36.037,39]nonatriaconta-2,4,6,8,10,12,14,17,19,21(38),22,24,26,28,30(39),31,33,35-octadecaen-19-amine
CID 168775938
22-(4-tert-butyl-2-phenylphenyl)-4,4,33,33-tetramethyl-N,N-diphenyl-26-thia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaen-19-amine
CID 174125919

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2B1c2cccc4c2N(c2ccccc2S4)c2cc(N(c4ccccc4)c4ccccc4)cc-3c21.
What is the InChIKey of 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?
The InChIKey is VEVZZNBAVFWZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42BN3S/c1-49(2,3)31-24-25-41-36(26-31)38-27-32(50(4,5)6)28-39-37-29-35(52(33-16-9-7-10-17-33)34-18-11-8-12-19-34)30-43-46(37)51(54(41)47(38)39)40-20-15-23-45-48(40)53(43)42-21-13-14-22-44(42)55-45/h7-30H,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 727.79 g/mol, XLogP of 12.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174127294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).