23-tert-butyl-7,33-di(carbazol-9-yl)-16-(2,4,6-trimethylphenyl)-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

C73H50BN3O3 — CID 155637104

About 23-tert-butyl-7,33-di(carbazol-9-yl)-16-(2,4,6-trimethylphenyl)-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-(2,4,6-trimethylphenyl)-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 155637104) has the molecular formula C73H50BN3O3 and a molecular weight of 1028.03 g/mol. Its IUPAC name is 23-tert-butyl-7,33-di(carbazol-9-yl)-16-(2,4,6-trimethylphenyl)-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-(2,4,6-trimethylphenyl)-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: 155637104
• Molecular Formula: C73H50BN3O3
• Molecular Weight: 1028.03 g/mol
• Exact Mass: 1027.39
• IUPAC Name: 23-tert-butyl-7,33-di(carbazol-9-yl)-16-(2,4,6-trimethylphenyl)-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: Cc1cc(C)c(-c2ccc3c(c2)B2c4c(cc(C(C)(C)C)cc4-n4c5ccc6c7cc(-n8c9ccccc9c9ccccc98)ccc7oc6c5c5c6oc7ccc(-n8c9ccccc9c9ccccc98)cc7c6cc2c54)O3)c(C)c1
• InChI: InChI=1S/C73H50BN3O3/c1-39-31-40(2)66(41(3)32-39)42-23-28-64-54(33-42)74-55-38-53-52-37-45(76-58-21-13-9-17-48(58)49-18-10-14-22-59(49)76)25-30-63(52)80-72(53)68-67-60(77(70(55)68)61-34-43(73(4,5)6)35-65(78-64)69(61)74)27-26-50-51-36-44(24-29-62(51)79-71(50)67)75-56-19-11-7-15-46(56)47-16-8-12-20-57(47)75/h7-38H,1-6H3
• InChIKey: RUTVEHUTWZQZIF-UHFFFAOYSA-N
• XLogP: 17.60
• TPSA: 50.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1028.03
LogP ≤ 5	17.60
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-(2,4,6-trimethylphenyl)-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-(2,4,6-trimethylphenyl)-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 155637104) is 23-tert-butyl-7,33-di(carbazol-9-yl)-16-(2,4,6-trimethylphenyl)-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-(2,4,6-trimethylphenyl)-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-(2,4,6-trimethylphenyl)-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 Cc1cc(C)c(-c2ccc3c(c2)B2c4c(cc(C(C)(C)C)cc4-n4c5ccc6c7cc(-n8c9ccccc9c9ccccc98)ccc7oc6c5c5c6oc7ccc(-n8c9ccccc9c9ccccc98)cc7c6cc2c54)O3)c(C)c1.

What is the InChIKey of 23-tert-butyl-7,33-di(carbazol-9-yl)-16-(2,4,6-trimethylphenyl)-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 RUTVEHUTWZQZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H50BN3O3/c1-39-31-40(2)66(41(3)32-39)42-23-28-64-54(33-42)74-55-38-53-52-37-45(76-58-21-13-9-17-48(58)49-18-10-14-22-59(49)76)25-30-63(52)80-72(53)68-67-60(77(70(55)68)61-34-43(73(4,5)6)35-65(78-64)69(61)74)27-26-50-51-36-44(24-29-62(51)79-71(50)67)75-56-19-11-7-15-46(56)47-16-8-12-20-57(47)75/h7-38H,1-6H3.

What are the key properties of 23-tert-butyl-7,33-di(carbazol-9-yl)-16-(2,4,6-trimethylphenyl)-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-(2,4,6-trimethylphenyl)-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 1028.03 g/mol, XLogP of 17.60, 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-(2,4,6-trimethylphenyl)-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 155637104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).