3,6-ditert-butyl-9-[25-tert-butyl-18-(3,5-dimethylphenyl)-15,21-dioxa-5-thia-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-yl]carbazole

C56H52BNO2S — CID 176626699

About 3,6-ditert-butyl-9-[25-tert-butyl-18-(3,5-dimethylphenyl)-15,21-dioxa-5-thia-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-yl]carbazole

3,6-ditert-butyl-9-[25-tert-butyl-18-(3,5-dimethylphenyl)-15,21-dioxa-5-thia-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-yl]carbazole (PubChem CID 176626699) has the molecular formula C56H52BNO2S and a molecular weight of 813.92 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[25-tert-butyl-18-(3,5-dimethylphenyl)-15,21-dioxa-5-thia-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-yl]carbazole.

Molecular Properties

• Compound Name: 3,6-ditert-butyl-9-[25-tert-butyl-18-(3,5-dimethylphenyl)-15,21-dioxa-5-thia-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-yl]carbazole
• PubChem CID: 176626699
• Molecular Formula: C56H52BNO2S
• Molecular Weight: 813.92 g/mol
• Exact Mass: 813.38
• IUPAC Name: 3,6-ditert-butyl-9-[25-tert-butyl-18-(3,5-dimethylphenyl)-15,21-dioxa-5-thia-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-yl]carbazole
• SMILES: Cc1cc(C)cc(-c2cc3c4c(c2)Oc2c(cc5sc6ccccc6c5c2-n2c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc52)B4c2cc(C(C)(C)C)ccc2O3)c1
• InChI: InChI=1S/C56H52BNO2S/c1-31-22-32(2)24-33(23-31)34-25-46-51-47(26-34)60-53-42(57(51)41-29-37(56(9,10)11)18-21-45(41)59-46)30-49-50(38-14-12-13-15-48(38)61-49)52(53)58-43-19-16-35(54(3,4)5)27-39(43)40-28-36(55(6,7)8)17-20-44(40)58/h12-30H,1-11H3
• InChIKey: VLXWPTMPJFCNGG-UHFFFAOYSA-N
• XLogP: 14.06
• TPSA: 23.39 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.92
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[25-tert-butyl-18-(3,5-dimethylphenyl)-15,21-dioxa-5-thia-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-yl]carbazole?

The IUPAC name of 3,6-ditert-butyl-9-[25-tert-butyl-18-(3,5-dimethylphenyl)-15,21-dioxa-5-thia-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-yl]carbazole (CID 176626699) is 3,6-ditert-butyl-9-[25-tert-butyl-18-(3,5-dimethylphenyl)-15,21-dioxa-5-thia-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-yl]carbazole.

What is the SMILES notation for 3,6-ditert-butyl-9-[25-tert-butyl-18-(3,5-dimethylphenyl)-15,21-dioxa-5-thia-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-yl]carbazole?

The canonical SMILES for 3,6-ditert-butyl-9-[25-tert-butyl-18-(3,5-dimethylphenyl)-15,21-dioxa-5-thia-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-yl]carbazole is Cc1cc(C)cc(-c2cc3c4c(c2)Oc2c(cc5sc6ccccc6c5c2-n2c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc52)B4c2cc(C(C)(C)C)ccc2O3)c1.

What is the InChIKey of 3,6-ditert-butyl-9-[25-tert-butyl-18-(3,5-dimethylphenyl)-15,21-dioxa-5-thia-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-yl]carbazole?

The InChIKey is VLXWPTMPJFCNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52BNO2S/c1-31-22-32(2)24-33(23-31)34-25-46-51-47(26-34)60-53-42(57(51)41-29-37(56(9,10)11)18-21-45(41)59-46)30-49-50(38-14-12-13-15-48(38)61-49)52(53)58-43-19-16-35(54(3,4)5)27-39(43)40-28-36(55(6,7)8)17-20-44(40)58/h12-30H,1-11H3.

What are the key properties of 3,6-ditert-butyl-9-[25-tert-butyl-18-(3,5-dimethylphenyl)-15,21-dioxa-5-thia-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-yl]carbazole?

3,6-ditert-butyl-9-[25-tert-butyl-18-(3,5-dimethylphenyl)-15,21-dioxa-5-thia-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-yl]carbazole has a molecular weight of 813.92 g/mol, XLogP of 14.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-ditert-butyl-9-[25-tert-butyl-18-(3,5-dimethylphenyl)-15,21-dioxa-5-thia-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-yl]carbazole is sourced from PubChem (CID 176626699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).