40-tert-butyl-19-[3-[40-tert-butyl-12-(4-tert-butylphenyl)-16,23-dioxa-9,35-dithia-1,12-diaza-11-boradodecacyclo[25.16.2.02,10.03,8.011,45.013,26.015,24.017,22.028,36.029,34.037,44.038,43]pentatetraconta-2(10),3(8),4,6,13,15(24),17,19,21,25,27(45),28(36),29,31,33,37(44),38(43),39,41-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-5-phenyl-16,23,35-trioxa-9-thia-1,12-diaza-11-boradodecacyclo[25.16.2.02,10.03,8.011,45.013,26.015,24.017,22.028,36.029,34.037,44.038,43]pentatetraconta-2(10),3(8),4,6,13,15(24),17(22),18,20,25,27(45),28(36),29,31,33,37(44),38(43),39,41-nonadecaene

C116H84B2N4O5S3 — CID 174130910

About 40-tert-butyl-19-[3-[40-tert-butyl-12-(4-tert-butylphenyl)-16,23-dioxa-9,35-dithia-1,12-diaza-11-boradodecacyclo[25.16.2.02,10.03,8.011,45.013,26.015,24.017,22.028,36.029,34.037,44.038,43]pentatetraconta-2(10),3(8),4,6,13,15(24),17,19,21,25,27(45),28(36),29,31,33,37(44),38(43),39,41-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-5-phenyl-16,23,35-trioxa-9-thia-1,12-diaza-11-boradodecacyclo[25.16.2.02,10.03,8.011,45.013,26.015,24.017,22.028,36.029,34.037,44.038,43]pentatetraconta-2(10),3(8),4,6,13,15(24),17(22),18,20,25,27(45),28(36),29,31,33,37(44),38(43),39,41-nonadecaene

40-tert-butyl-19-[3-[40-tert-butyl-12-(4-tert-butylphenyl)-16,23-dioxa-9,35-dithia-1,12-diaza-11-boradodecacyclo[25.16.2.02,10.03,8.011,45.013,26.015,24.017,22.028,36.029,34.037,44.038,43]pentatetraconta-2(10),3(8),4,6,13,15(24),17,19,21,25,27(45),28(36),29,31,33,37(44),38(43),39,41-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-5-phenyl-16,23,35-trioxa-9-thia-1,12-diaza-11-boradodecacyclo[25.16.2.02,10.03,8.011,45.013,26.015,24.017,22.028,36.029,34.037,44.038,43]pentatetraconta-2(10),3(8),4,6,13,15(24),17(22),18,20,25,27(45),28(36),29,31,33,37(44),38(43),39,41-nonadecaene (PubChem CID 174130910) has the molecular formula C116H84B2N4O5S3 and a molecular weight of 1731.80 g/mol. Its IUPAC name is 40-tert-butyl-19-[3-[40-tert-butyl-12-(4-tert-butylphenyl)-16,23-dioxa-9,35-dithia-1,12-diaza-11-boradodecacyclo[25.16.2.02,10.03,8.011,45.013,26.015,24.017,22.028,36.029,34.037,44.038,43]pentatetraconta-2(10),3(8),4,6,13,15(24),17,19,21,25,27(45),28(36),29,31,33,37(44),38(43),39,41-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-5-phenyl-16,23,35-trioxa-9-thia-1,12-diaza-11-boradodecacyclo[25.16.2.02,10.03,8.011,45.013,26.015,24.017,22.028,36.029,34.037,44.038,43]pentatetraconta-2(10),3(8),4,6,13,15(24),17(22),18,20,25,27(45),28(36),29,31,33,37(44),38(43),39,41-nonadecaene.

Molecular Properties

• Compound Name: 40-tert-butyl-19-[3-[40-tert-butyl-12-(4-tert-butylphenyl)-16,23-dioxa-9,35-dithia-1,12-diaza-11-boradodecacyclo[25.16.2.02,10.03,8.011,45.013,26.015,24.017,22.028,36.029,34.037,44.038,43]pentatetraconta-2(10),3(8),4,6,13,15(24),17,19,21,25,27(45),28(36),29,31,33,37(44),38(43),39,41-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-5-phenyl-16,23,35-trioxa-9-thia-1,12-diaza-11-boradodecacyclo[25.16.2.02,10.03,8.011,45.013,26.015,24.017,22.028,36.029,34.037,44.038,43]pentatetraconta-2(10),3(8),4,6,13,15(24),17(22),18,20,25,27(45),28(36),29,31,33,37(44),38(43),39,41-nonadecaene
• PubChem CID: 174130910
• Molecular Formula: C116H84B2N4O5S3
• Molecular Weight: 1731.80 g/mol
• Exact Mass: 1730.58
• IUPAC Name: 40-tert-butyl-19-[3-[40-tert-butyl-12-(4-tert-butylphenyl)-16,23-dioxa-9,35-dithia-1,12-diaza-11-boradodecacyclo[25.16.2.02,10.03,8.011,45.013,26.015,24.017,22.028,36.029,34.037,44.038,43]pentatetraconta-2(10),3(8),4,6,13,15(24),17,19,21,25,27(45),28(36),29,31,33,37(44),38(43),39,41-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-5-phenyl-16,23,35-trioxa-9-thia-1,12-diaza-11-boradodecacyclo[25.16.2.02,10.03,8.011,45.013,26.015,24.017,22.028,36.029,34.037,44.038,43]pentatetraconta-2(10),3(8),4,6,13,15(24),17(22),18,20,25,27(45),28(36),29,31,33,37(44),38(43),39,41-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4sc5ccc(-c6ccccc6)cc5c4-n4c5ccc(C(C)(C)C)cc5c5c6oc7ccccc7c6c(c3c54)-c3cc4c(cc32)Oc2cc(-c3cccc(-c5ccc6sc7c(c6c5)-n5c6ccc(C(C)(C)C)cc6c6c8sc9ccccc9c8c8c(c65)B7N(c5ccc(C(C)(C)C)cc5)c5cc6c(cc5-8)Oc5ccccc5O6)c3)ccc2O4)cc1
• InChI: InChI=1S/C116H84B2N4O5S3/c1-113(2,3)67-36-42-71(43-37-67)121-83-60-93-91(57-77(83)97-99-73-27-16-18-29-85(73)127-109(99)101-75-55-69(115(7,8)9)40-46-81(75)119-105-79-52-64(61-23-14-13-15-24-61)34-49-95(79)129-111(105)117(121)103(97)107(101)119)125-88-48-33-66(54-89(88)126-93)63-26-22-25-62(51-63)65-35-50-96-80(53-65)106-112(130-96)118-104-98(100-74-28-17-21-32-94(74)128-110(100)102-76-56-70(116(10,11)12)41-47-82(76)120(106)108(102)104)78-58-90-92(124-87-31-20-19-30-86(87)123-90)59-84(78)122(118)72-44-38-68(39-45-72)114(4,5)6/h13-60H,1-12H3
• InChIKey: YAYGUOCTRWRTOK-UHFFFAOYSA-N
• XLogP: 31.04
• TPSA: 66.40 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1731.80
LogP ≤ 5	31.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 40-tert-butyl-19-[3-[40-tert-butyl-12-(4-tert-butylphenyl)-16,23-dioxa-9,35-dithia-1,12-diaza-11-boradodecacyclo[25.16.2.02,10.03,8.011,45.013,26.015,24.017,22.028,36.029,34.037,44.038,43]pentatetraconta-2(10),3(8),4,6,13,15(24),17,19,21,25,27(45),28(36),29,31,33,37(44),38(43),39,41-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-5-phenyl-16,23,35-trioxa-9-thia-1,12-diaza-11-boradodecacyclo[25.16.2.02,10.03,8.011,45.013,26.015,24.017,22.028,36.029,34.037,44.038,43]pentatetraconta-2(10),3(8),4,6,13,15(24),17(22),18,20,25,27(45),28(36),29,31,33,37(44),38(43),39,41-nonadecaene?

The IUPAC name of 40-tert-butyl-19-[3-[40-tert-butyl-12-(4-tert-butylphenyl)-16,23-dioxa-9,35-dithia-1,12-diaza-11-boradodecacyclo[25.16.2.02,10.03,8.011,45.013,26.015,24.017,22.028,36.029,34.037,44.038,43]pentatetraconta-2(10),3(8),4,6,13,15(24),17,19,21,25,27(45),28(36),29,31,33,37(44),38(43),39,41-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-5-phenyl-16,23,35-trioxa-9-thia-1,12-diaza-11-boradodecacyclo[25.16.2.02,10.03,8.011,45.013,26.015,24.017,22.028,36.029,34.037,44.038,43]pentatetraconta-2(10),3(8),4,6,13,15(24),17(22),18,20,25,27(45),28(36),29,31,33,37(44),38(43),39,41-nonadecaene (CID 174130910) is 40-tert-butyl-19-[3-[40-tert-butyl-12-(4-tert-butylphenyl)-16,23-dioxa-9,35-dithia-1,12-diaza-11-boradodecacyclo[25.16.2.02,10.03,8.011,45.013,26.015,24.017,22.028,36.029,34.037,44.038,43]pentatetraconta-2(10),3(8),4,6,13,15(24),17,19,21,25,27(45),28(36),29,31,33,37(44),38(43),39,41-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-5-phenyl-16,23,35-trioxa-9-thia-1,12-diaza-11-boradodecacyclo[25.16.2.02,10.03,8.011,45.013,26.015,24.017,22.028,36.029,34.037,44.038,43]pentatetraconta-2(10),3(8),4,6,13,15(24),17(22),18,20,25,27(45),28(36),29,31,33,37(44),38(43),39,41-nonadecaene.

What is the SMILES notation for 40-tert-butyl-19-[3-[40-tert-butyl-12-(4-tert-butylphenyl)-16,23-dioxa-9,35-dithia-1,12-diaza-11-boradodecacyclo[25.16.2.02,10.03,8.011,45.013,26.015,24.017,22.028,36.029,34.037,44.038,43]pentatetraconta-2(10),3(8),4,6,13,15(24),17,19,21,25,27(45),28(36),29,31,33,37(44),38(43),39,41-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-5-phenyl-16,23,35-trioxa-9-thia-1,12-diaza-11-boradodecacyclo[25.16.2.02,10.03,8.011,45.013,26.015,24.017,22.028,36.029,34.037,44.038,43]pentatetraconta-2(10),3(8),4,6,13,15(24),17(22),18,20,25,27(45),28(36),29,31,33,37(44),38(43),39,41-nonadecaene?

The canonical SMILES for 40-tert-butyl-19-[3-[40-tert-butyl-12-(4-tert-butylphenyl)-16,23-dioxa-9,35-dithia-1,12-diaza-11-boradodecacyclo[25.16.2.02,10.03,8.011,45.013,26.015,24.017,22.028,36.029,34.037,44.038,43]pentatetraconta-2(10),3(8),4,6,13,15(24),17,19,21,25,27(45),28(36),29,31,33,37(44),38(43),39,41-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-5-phenyl-16,23,35-trioxa-9-thia-1,12-diaza-11-boradodecacyclo[25.16.2.02,10.03,8.011,45.013,26.015,24.017,22.028,36.029,34.037,44.038,43]pentatetraconta-2(10),3(8),4,6,13,15(24),17(22),18,20,25,27(45),28(36),29,31,33,37(44),38(43),39,41-nonadecaene is CC(C)(C)c1ccc(N2B3c4sc5ccc(-c6ccccc6)cc5c4-n4c5ccc(C(C)(C)C)cc5c5c6oc7ccccc7c6c(c3c54)-c3cc4c(cc32)Oc2cc(-c3cccc(-c5ccc6sc7c(c6c5)-n5c6ccc(C(C)(C)C)cc6c6c8sc9ccccc9c8c8c(c65)B7N(c5ccc(C(C)(C)C)cc5)c5cc6c(cc5-8)Oc5ccccc5O6)c3)ccc2O4)cc1.

What is the InChIKey of 40-tert-butyl-19-[3-[40-tert-butyl-12-(4-tert-butylphenyl)-16,23-dioxa-9,35-dithia-1,12-diaza-11-boradodecacyclo[25.16.2.02,10.03,8.011,45.013,26.015,24.017,22.028,36.029,34.037,44.038,43]pentatetraconta-2(10),3(8),4,6,13,15(24),17,19,21,25,27(45),28(36),29,31,33,37(44),38(43),39,41-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-5-phenyl-16,23,35-trioxa-9-thia-1,12-diaza-11-boradodecacyclo[25.16.2.02,10.03,8.011,45.013,26.015,24.017,22.028,36.029,34.037,44.038,43]pentatetraconta-2(10),3(8),4,6,13,15(24),17(22),18,20,25,27(45),28(36),29,31,33,37(44),38(43),39,41-nonadecaene?

The InChIKey is YAYGUOCTRWRTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H84B2N4O5S3/c1-113(2,3)67-36-42-71(43-37-67)121-83-60-93-91(57-77(83)97-99-73-27-16-18-29-85(73)127-109(99)101-75-55-69(115(7,8)9)40-46-81(75)119-105-79-52-64(61-23-14-13-15-24-61)34-49-95(79)129-111(105)117(121)103(97)107(101)119)125-88-48-33-66(54-89(88)126-93)63-26-22-25-62(51-63)65-35-50-96-80(53-65)106-112(130-96)118-104-98(100-74-28-17-21-32-94(74)128-110(100)102-76-56-70(116(10,11)12)41-47-82(76)120(106)108(102)104)78-58-90-92(124-87-31-20-19-30-86(87)123-90)59-84(78)122(118)72-44-38-68(39-45-72)114(4,5)6/h13-60H,1-12H3.

What are the key properties of 40-tert-butyl-19-[3-[40-tert-butyl-12-(4-tert-butylphenyl)-16,23-dioxa-9,35-dithia-1,12-diaza-11-boradodecacyclo[25.16.2.02,10.03,8.011,45.013,26.015,24.017,22.028,36.029,34.037,44.038,43]pentatetraconta-2(10),3(8),4,6,13,15(24),17,19,21,25,27(45),28(36),29,31,33,37(44),38(43),39,41-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-5-phenyl-16,23,35-trioxa-9-thia-1,12-diaza-11-boradodecacyclo[25.16.2.02,10.03,8.011,45.013,26.015,24.017,22.028,36.029,34.037,44.038,43]pentatetraconta-2(10),3(8),4,6,13,15(24),17(22),18,20,25,27(45),28(36),29,31,33,37(44),38(43),39,41-nonadecaene?

40-tert-butyl-19-[3-[40-tert-butyl-12-(4-tert-butylphenyl)-16,23-dioxa-9,35-dithia-1,12-diaza-11-boradodecacyclo[25.16.2.02,10.03,8.011,45.013,26.015,24.017,22.028,36.029,34.037,44.038,43]pentatetraconta-2(10),3(8),4,6,13,15(24),17,19,21,25,27(45),28(36),29,31,33,37(44),38(43),39,41-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-5-phenyl-16,23,35-trioxa-9-thia-1,12-diaza-11-boradodecacyclo[25.16.2.02,10.03,8.011,45.013,26.015,24.017,22.028,36.029,34.037,44.038,43]pentatetraconta-2(10),3(8),4,6,13,15(24),17(22),18,20,25,27(45),28(36),29,31,33,37(44),38(43),39,41-nonadecaene has a molecular weight of 1731.80 g/mol, XLogP of 31.04, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 40-tert-butyl-19-[3-[40-tert-butyl-12-(4-tert-butylphenyl)-16,23-dioxa-9,35-dithia-1,12-diaza-11-boradodecacyclo[25.16.2.02,10.03,8.011,45.013,26.015,24.017,22.028,36.029,34.037,44.038,43]pentatetraconta-2(10),3(8),4,6,13,15(24),17,19,21,25,27(45),28(36),29,31,33,37(44),38(43),39,41-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-5-phenyl-16,23,35-trioxa-9-thia-1,12-diaza-11-boradodecacyclo[25.16.2.02,10.03,8.011,45.013,26.015,24.017,22.028,36.029,34.037,44.038,43]pentatetraconta-2(10),3(8),4,6,13,15(24),17(22),18,20,25,27(45),28(36),29,31,33,37(44),38(43),39,41-nonadecaene is sourced from PubChem (CID 174130910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).