16-tert-butyl-7,33-di(carbazol-9-yl)-23-phenyl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene;16-tert-butyl-7,33-di(carbazol-9-yl)-23-propan-2-yl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene;17,24-ditert-butyl-6,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene

C199H138B3N13O7 — CID 160856158

About 16-tert-butyl-7,33-di(carbazol-9-yl)-23-phenyl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene;16-tert-butyl-7,33-di(carbazol-9-yl)-23-propan-2-yl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene;17,24-ditert-butyl-6,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene

16-tert-butyl-7,33-di(carbazol-9-yl)-23-phenyl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene;16-tert-butyl-7,33-di(carbazol-9-yl)-23-propan-2-yl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene;17,24-ditert-butyl-6,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene (PubChem CID 160856158) has the molecular formula C199H138B3N13O7 and a molecular weight of 2855.81 g/mol. Its IUPAC name is 16-tert-butyl-7,33-di(carbazol-9-yl)-23-phenyl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene;16-tert-butyl-7,33-di(carbazol-9-yl)-23-propan-2-yl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene;17,24-ditert-butyl-6,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene.

Molecular Properties

• Compound Name: 16-tert-butyl-7,33-di(carbazol-9-yl)-23-phenyl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene;16-tert-butyl-7,33-di(carbazol-9-yl)-23-propan-2-yl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene;17,24-ditert-butyl-6,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
• PubChem CID: 160856158
• Molecular Formula: C199H138B3N13O7
• Molecular Weight: 2855.81 g/mol
• Exact Mass: 2854.11
• IUPAC Name: 16-tert-butyl-7,33-di(carbazol-9-yl)-23-phenyl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene;16-tert-butyl-7,33-di(carbazol-9-yl)-23-propan-2-yl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene;17,24-ditert-butyl-6,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3c(cc(-c4ccccc4)cc3-n3c4ccc5c6cc(-n7c8ccccc8c8ccccc87)ccc6oc5c4c4c5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5cc1c43)O2.CC(C)(C)c1ccc2c(c1)B1c3c(cc(C(C)(C)C)cc3-n3c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc1c43)O2.CC(C)c1cc2c3c(c1)-n1c4ccc5c6cc(-n7c8ccccc8c8ccccc87)ccc6oc5c4c4c5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5cc(c41)B3c1cc(C(C)(C)C)ccc1O2
• InChI: InChI=1S/C70H44BN3O3.C67H46BN3O3.C62H48BN7O/c1-70(2,3)41-25-30-62-52(35-41)71-53-38-51-50-37-43(73-56-23-13-9-19-46(56)47-20-10-14-24-57(47)73)27-32-61(50)77-69(51)65-64-58(74(67(53)65)59-33-40(34-63(75-62)66(59)71)39-15-5-4-6-16-39)29-28-48-49-36-42(26-31-60(49)76-68(48)64)72-54-21-11-7-17-44(54)45-18-8-12-22-55(45)72;1-36(2)37-30-56-63-60(31-37)72-59-27-22-38(67(3,4)5)32-49(59)68(63)50-35-48-47-34-40(70-53-20-12-8-16-43(53)44-17-9-13-21-54(44)70)24-29-58(47)74-66(48)62-61-55(71(56)64(50)62)26-25-45-46-33-39(23-28-57(46)73-65(45)61)69-51-18-10-6-14-41(51)42-15-7-11-19-52(42)69;1-61(2,3)43-28-30-51-47(34-43)63-48-33-42(60-68-57(39-23-15-9-16-24-39)65-58(69-60)40-25-17-10-18-26-40)32-46-45-31-41(59-66-55(37-19-11-7-12-20-37)64-56(67-59)38-21-13-8-14-22-38)27-29-49(45)70(54(46)48)50-35-44(62(4,5)6)36-52(71-51)53(50)63/h4-38H,1-3H3;6-36H,1-5H3;7-36H,1-6H3
• InChIKey: SJWSHPKBAMTCFI-UHFFFAOYSA-N
• XLogP: 45.50
• TPSA: 192.10 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 222
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2855.81
LogP ≤ 5	45.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-tert-butyl-7,33-di(carbazol-9-yl)-23-phenyl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene;16-tert-butyl-7,33-di(carbazol-9-yl)-23-propan-2-yl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene;17,24-ditert-butyl-6,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The IUPAC name of 16-tert-butyl-7,33-di(carbazol-9-yl)-23-phenyl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene;16-tert-butyl-7,33-di(carbazol-9-yl)-23-propan-2-yl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene;17,24-ditert-butyl-6,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene (CID 160856158) is 16-tert-butyl-7,33-di(carbazol-9-yl)-23-phenyl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene;16-tert-butyl-7,33-di(carbazol-9-yl)-23-propan-2-yl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene;17,24-ditert-butyl-6,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene.

What is the SMILES notation for 16-tert-butyl-7,33-di(carbazol-9-yl)-23-phenyl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene;16-tert-butyl-7,33-di(carbazol-9-yl)-23-propan-2-yl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene;17,24-ditert-butyl-6,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The canonical SMILES for 16-tert-butyl-7,33-di(carbazol-9-yl)-23-phenyl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene;16-tert-butyl-7,33-di(carbazol-9-yl)-23-propan-2-yl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene;17,24-ditert-butyl-6,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene is CC(C)(C)c1ccc2c(c1)B1c3c(cc(-c4ccccc4)cc3-n3c4ccc5c6cc(-n7c8ccccc8c8ccccc87)ccc6oc5c4c4c5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5cc1c43)O2.CC(C)(C)c1ccc2c(c1)B1c3c(cc(C(C)(C)C)cc3-n3c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc1c43)O2.CC(C)c1cc2c3c(c1)-n1c4ccc5c6cc(-n7c8ccccc8c8ccccc87)ccc6oc5c4c4c5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5cc(c41)B3c1cc(C(C)(C)C)ccc1O2.

What is the InChIKey of 16-tert-butyl-7,33-di(carbazol-9-yl)-23-phenyl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene;16-tert-butyl-7,33-di(carbazol-9-yl)-23-propan-2-yl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene;17,24-ditert-butyl-6,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The InChIKey is SJWSHPKBAMTCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H44BN3O3.C67H46BN3O3.C62H48BN7O/c1-70(2,3)41-25-30-62-52(35-41)71-53-38-51-50-37-43(73-56-23-13-9-19-46(56)47-20-10-14-24-57(47)73)27-32-61(50)77-69(51)65-64-58(74(67(53)65)59-33-40(34-63(75-62)66(59)71)39-15-5-4-6-16-39)29-28-48-49-36-42(26-31-60(49)76-68(48)64)72-54-21-11-7-17-44(54)45-18-8-12-22-55(45)72;1-36(2)37-30-56-63-60(31-37)72-59-27-22-38(67(3,4)5)32-49(59)68(63)50-35-48-47-34-40(70-53-20-12-8-16-43(53)44-17-9-13-21-54(44)70)24-29-58(47)74-66(48)62-61-55(71(56)64(50)62)26-25-45-46-33-39(23-28-57(46)73-65(45)61)69-51-18-10-6-14-41(51)42-15-7-11-19-52(42)69;1-61(2,3)43-28-30-51-47(34-43)63-48-33-42(60-68-57(39-23-15-9-16-24-39)65-58(69-60)40-25-17-10-18-26-40)32-46-45-31-41(59-66-55(37-19-11-7-12-20-37)64-56(67-59)38-21-13-8-14-22-38)27-29-49(45)70(54(46)48)50-35-44(62(4,5)6)36-52(71-51)53(50)63/h4-38H,1-3H3;6-36H,1-5H3;7-36H,1-6H3.

What are the key properties of 16-tert-butyl-7,33-di(carbazol-9-yl)-23-phenyl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene;16-tert-butyl-7,33-di(carbazol-9-yl)-23-propan-2-yl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene;17,24-ditert-butyl-6,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

16-tert-butyl-7,33-di(carbazol-9-yl)-23-phenyl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene;16-tert-butyl-7,33-di(carbazol-9-yl)-23-propan-2-yl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene;17,24-ditert-butyl-6,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene has a molecular weight of 2855.81 g/mol, XLogP of 45.50, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 16-tert-butyl-7,33-di(carbazol-9-yl)-23-phenyl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene;16-tert-butyl-7,33-di(carbazol-9-yl)-23-propan-2-yl-3,20,37-trioxa-26-aza-13-boraundecacyclo[24.13.1.113,21.02,10.04,9.012,40.014,19.027,39.030,38.031,36.025,41]hentetraconta-1(40),2(10),4(9),5,7,11,14(19),15,17,21,23,25(41),27(39),28,30(38),31(36),32,34-octadecaene;17,24-ditert-butyl-6,11-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene is sourced from PubChem (CID 160856158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).