5-tert-butyl-12-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-N,N-diphenyl-34-oxa-9,22-dithia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.016,21.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaen-18-amine

C72H62BN3OS2 — CID 174121331

About 5-tert-butyl-12-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-N,N-diphenyl-34-oxa-9,22-dithia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.016,21.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaen-18-amine

5-tert-butyl-12-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-N,N-diphenyl-34-oxa-9,22-dithia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.016,21.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaen-18-amine (PubChem CID 174121331) has the molecular formula C72H62BN3OS2 and a molecular weight of 1060.25 g/mol. Its IUPAC name is 5-tert-butyl-12-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-N,N-diphenyl-34-oxa-9,22-dithia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.016,21.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaen-18-amine.

Molecular Properties

• Compound Name: 5-tert-butyl-12-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-N,N-diphenyl-34-oxa-9,22-dithia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.016,21.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaen-18-amine
• PubChem CID: 174121331
• Molecular Formula: C72H62BN3OS2
• Molecular Weight: 1060.25 g/mol
• Exact Mass: 1059.44
• IUPAC Name: 5-tert-butyl-12-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-N,N-diphenyl-34-oxa-9,22-dithia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.016,21.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaen-18-amine
• SMILES: CC(C)(C)c1ccc(N2B3c4sc5ccc(C(C)(C)C)cc5c4-n4c5cc6c(cc5c5c7oc8ccccc8c7c(c3c54)-c3cc4sc5ccc(N(c7ccccc7)c7ccccc7)cc5c4cc32)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C72H62BN3OS2/c1-69(2,3)41-25-28-45(29-26-41)76-56-38-49-48-36-46(74(43-19-13-11-14-20-43)44-21-15-12-16-22-44)30-32-58(48)78-60(49)39-51(56)61-62-47-23-17-18-24-57(47)77-67(62)63-50-37-53-54(72(9,10)34-33-71(53,7)8)40-55(50)75-65-52-35-42(70(4,5)6)27-31-59(52)79-68(65)73(76)64(61)66(63)75/h11-32,35-40H,33-34H2,1-10H3
• InChIKey: QNMFJCLGDSOJFV-UHFFFAOYSA-N
• XLogP: 19.92
• TPSA: 24.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1060.25
LogP ≤ 5	19.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-12-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-N,N-diphenyl-34-oxa-9,22-dithia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.016,21.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaen-18-amine?

The IUPAC name of 5-tert-butyl-12-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-N,N-diphenyl-34-oxa-9,22-dithia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.016,21.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaen-18-amine (CID 174121331) is 5-tert-butyl-12-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-N,N-diphenyl-34-oxa-9,22-dithia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.016,21.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaen-18-amine.

What is the SMILES notation for 5-tert-butyl-12-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-N,N-diphenyl-34-oxa-9,22-dithia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.016,21.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaen-18-amine?

The canonical SMILES for 5-tert-butyl-12-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-N,N-diphenyl-34-oxa-9,22-dithia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.016,21.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaen-18-amine is CC(C)(C)c1ccc(N2B3c4sc5ccc(C(C)(C)C)cc5c4-n4c5cc6c(cc5c5c7oc8ccccc8c7c(c3c54)-c3cc4sc5ccc(N(c7ccccc7)c7ccccc7)cc5c4cc32)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 5-tert-butyl-12-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-N,N-diphenyl-34-oxa-9,22-dithia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.016,21.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaen-18-amine?

The InChIKey is QNMFJCLGDSOJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H62BN3OS2/c1-69(2,3)41-25-28-45(29-26-41)76-56-38-49-48-36-46(74(43-19-13-11-14-20-43)44-21-15-12-16-22-44)30-32-58(48)78-60(49)39-51(56)61-62-47-23-17-18-24-57(47)77-67(62)63-50-37-53-54(72(9,10)34-33-71(53,7)8)40-55(50)75-65-52-35-42(70(4,5)6)27-31-59(52)79-68(65)73(76)64(61)66(63)75/h11-32,35-40H,33-34H2,1-10H3.

What are the key properties of 5-tert-butyl-12-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-N,N-diphenyl-34-oxa-9,22-dithia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.016,21.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaen-18-amine?

5-tert-butyl-12-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-N,N-diphenyl-34-oxa-9,22-dithia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.016,21.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaen-18-amine has a molecular weight of 1060.25 g/mol, XLogP of 19.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-12-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-N,N-diphenyl-34-oxa-9,22-dithia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.016,21.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaen-18-amine is sourced from PubChem (CID 174121331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).