23-tert-butyl-7,33-di(carbazol-9-yl)-16-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

C70H44BN3O3 — CID 155637426

About 23-tert-butyl-7,33-di(carbazol-9-yl)-16-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

23-tert-butyl-7,33-di(carbazol-9-yl)-16-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 (PubChem CID 155637426) has the molecular formula C70H44BN3O3 and a molecular weight of 985.95 g/mol. Its IUPAC name is 23-tert-butyl-7,33-di(carbazol-9-yl)-16-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.

Molecular Properties

• Compound Name: 23-tert-butyl-7,33-di(carbazol-9-yl)-16-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
• PubChem CID: 155637426
• Molecular Formula: C70H44BN3O3
• Molecular Weight: 985.95 g/mol
• Exact Mass: 985.35
• IUPAC Name: 23-tert-butyl-7,33-di(carbazol-9-yl)-16-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
• SMILES: CC(C)(C)c1cc2c3c(c1)-n1c4ccc5c6cc(-n7c8ccccc8c8ccccc87)ccc6oc5c4c4c5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5cc(c41)B3c1cc(-c3ccccc3)ccc1O2
• InChI: InChI=1S/C70H44BN3O3/c1-70(2,3)41-34-59-66-63(35-41)75-62-30-25-40(39-15-5-4-6-16-39)33-52(62)71(66)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(59)67(53)65)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/h4-38H,1-3H3
• InChIKey: VBNOGKVRHFQVEK-UHFFFAOYSA-N
• XLogP: 16.68
• TPSA: 50.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.95
LogP ≤ 5	16.68
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 23-tert-butyl-7,33-di(carbazol-9-yl)-16-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?

The IUPAC name of 23-tert-butyl-7,33-di(carbazol-9-yl)-16-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 (CID 155637426) is 23-tert-butyl-7,33-di(carbazol-9-yl)-16-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.

What is the SMILES notation for 23-tert-butyl-7,33-di(carbazol-9-yl)-16-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?

The canonical SMILES for 23-tert-butyl-7,33-di(carbazol-9-yl)-16-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 is CC(C)(C)c1cc2c3c(c1)-n1c4ccc5c6cc(-n7c8ccccc8c8ccccc87)ccc6oc5c4c4c5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5cc(c41)B3c1cc(-c3ccccc3)ccc1O2.

What is the InChIKey of 23-tert-butyl-7,33-di(carbazol-9-yl)-16-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?

The InChIKey is VBNOGKVRHFQVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H44BN3O3/c1-70(2,3)41-34-59-66-63(35-41)75-62-30-25-40(39-15-5-4-6-16-39)33-52(62)71(66)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(59)67(53)65)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/h4-38H,1-3H3.

What are the key properties of 23-tert-butyl-7,33-di(carbazol-9-yl)-16-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?

23-tert-butyl-7,33-di(carbazol-9-yl)-16-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 has a molecular weight of 985.95 g/mol, XLogP of 16.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 23-tert-butyl-7,33-di(carbazol-9-yl)-16-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 is sourced from PubChem (CID 155637426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).