3,6-ditert-butyl-9-[4,4-dimethyl-25-(2-methylbutan-2-yl)-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-12-yl]carbazole

C₅₂H₅₂BNO₂ — CID 176626931

About 3,6-ditert-butyl-9-[4,4-dimethyl-25-(2-methylbutan-2-yl)-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-12-yl]carbazole

3,6-ditert-butyl-9-[4,4-dimethyl-25-(2-methylbutan-2-yl)-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-12-yl]carbazole (PubChem CID 176626931) has the molecular formula C₅₂H₅₂BNO₂ and a molecular weight of 733.81 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[4,4-dimethyl-25-(2-methylbutan-2-yl)-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-12-yl]carbazole.

Molecular Properties

• Compound Name: 3,6-ditert-butyl-9-[4,4-dimethyl-25-(2-methylbutan-2-yl)-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-12-yl]carbazole
• PubChem CID: 176626931
• Molecular Formula: C₅₂H₅₂BNO₂
• Molecular Weight: 733.81 g/mol
• Exact Mass: 733.41
• IUPAC Name: 3,6-ditert-butyl-9-[4,4-dimethyl-25-(2-methylbutan-2-yl)-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-12-yl]carbazole
• SMILES: CCC(C)(C)c1ccc2c(c1)B1c3c(cccc3Oc3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c4c(c31)C(C)(C)c1ccccc1-4)O2
• InChI: InChI=1S/C52H52BNO2/c1-12-51(8,9)32-22-25-41-37(28-32)53-47-42(55-41)18-15-19-43(47)56-44-29-40(45-33-16-13-14-17-36(33)52(10,11)46(45)48(44)53)54-38-23-20-30(49(2,3)4)26-34(38)35-27-31(50(5,6)7)21-24-39(35)54/h13-29H,12H2,1-11H3
• InChIKey: ZLQGDOSGNOQTIJ-UHFFFAOYSA-N
• XLogP: 12.10
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.81
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[4,4-dimethyl-25-(2-methylbutan-2-yl)-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-12-yl]carbazole?

The IUPAC name of 3,6-ditert-butyl-9-[4,4-dimethyl-25-(2-methylbutan-2-yl)-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-12-yl]carbazole (CID 176626931) is 3,6-ditert-butyl-9-[4,4-dimethyl-25-(2-methylbutan-2-yl)-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-12-yl]carbazole.

What is the SMILES notation for 3,6-ditert-butyl-9-[4,4-dimethyl-25-(2-methylbutan-2-yl)-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-12-yl]carbazole?

The canonical SMILES for 3,6-ditert-butyl-9-[4,4-dimethyl-25-(2-methylbutan-2-yl)-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-12-yl]carbazole is CCC(C)(C)c1ccc2c(c1)B1c3c(cccc3Oc3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c4c(c31)C(C)(C)c1ccccc1-4)O2.

What is the InChIKey of 3,6-ditert-butyl-9-[4,4-dimethyl-25-(2-methylbutan-2-yl)-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-12-yl]carbazole?

The InChIKey is ZLQGDOSGNOQTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52BNO2/c1-12-51(8,9)32-22-25-41-37(28-32)53-47-42(55-41)18-15-19-43(47)56-44-29-40(45-33-16-13-14-17-36(33)52(10,11)46(45)48(44)53)54-38-23-20-30(49(2,3)4)26-34(38)35-27-31(50(5,6)7)21-24-39(35)54/h13-29H,12H2,1-11H3.

What are the key properties of 3,6-ditert-butyl-9-[4,4-dimethyl-25-(2-methylbutan-2-yl)-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-12-yl]carbazole?

3,6-ditert-butyl-9-[4,4-dimethyl-25-(2-methylbutan-2-yl)-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-12-yl]carbazole has a molecular weight of 733.81 g/mol, XLogP of 12.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-ditert-butyl-9-[4,4-dimethyl-25-(2-methylbutan-2-yl)-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-12-yl]carbazole is sourced from PubChem (CID 176626931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176626931 — identifiers, structure, computed properties (public domain)

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