4,25-ditert-butyl-7,12,16-trimethyl-32-(2-methylphenyl)-29-oxa-32-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(30),23(28),24,26-dodecaene

C49H52BNO — CID 174132610

About 4,25-ditert-butyl-7,12,16-trimethyl-32-(2-methylphenyl)-29-oxa-32-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(30),23(28),24,26-dodecaene

4,25-ditert-butyl-7,12,16-trimethyl-32-(2-methylphenyl)-29-oxa-32-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(30),23(28),24,26-dodecaene (PubChem CID 174132610) has the molecular formula C49H52BNO and a molecular weight of 681.77 g/mol. Its IUPAC name is 4,25-ditert-butyl-7,12,16-trimethyl-32-(2-methylphenyl)-29-oxa-32-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(30),23(28),24,26-dodecaene.

Molecular Properties

• Compound Name: 4,25-ditert-butyl-7,12,16-trimethyl-32-(2-methylphenyl)-29-oxa-32-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(30),23(28),24,26-dodecaene
• PubChem CID: 174132610
• Molecular Formula: C49H52BNO
• Molecular Weight: 681.77 g/mol
• Exact Mass: 681.41
• IUPAC Name: 4,25-ditert-butyl-7,12,16-trimethyl-32-(2-methylphenyl)-29-oxa-32-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(30),23(28),24,26-dodecaene
• SMILES: Cc1cc2c3c(c1)C1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3N(c1ccccc1C)c1c-2ccc2c1oc1ccc(C(C)(C)C)cc12
• InChI: InChI=1S/C49H52BNO/c1-28-23-35-32-18-19-33-34-25-30(46(3,4)5)17-20-40(34)52-45(33)44(32)51(39-16-12-11-15-29(39)2)50-38-27-31(47(6,7)8)26-37-41(38)42(36(24-28)43(35)50)49(10)22-14-13-21-48(37,49)9/h11-12,15-20,23-27,42H,13-14,21-22H2,1-10H3
• InChIKey: NDMWMADUFZZREV-UHFFFAOYSA-N
• XLogP: 12.02
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.77
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,25-ditert-butyl-7,12,16-trimethyl-32-(2-methylphenyl)-29-oxa-32-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(30),23(28),24,26-dodecaene?

The IUPAC name of 4,25-ditert-butyl-7,12,16-trimethyl-32-(2-methylphenyl)-29-oxa-32-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(30),23(28),24,26-dodecaene (CID 174132610) is 4,25-ditert-butyl-7,12,16-trimethyl-32-(2-methylphenyl)-29-oxa-32-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(30),23(28),24,26-dodecaene.

What is the SMILES notation for 4,25-ditert-butyl-7,12,16-trimethyl-32-(2-methylphenyl)-29-oxa-32-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(30),23(28),24,26-dodecaene?

The canonical SMILES for 4,25-ditert-butyl-7,12,16-trimethyl-32-(2-methylphenyl)-29-oxa-32-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(30),23(28),24,26-dodecaene is Cc1cc2c3c(c1)C1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3N(c1ccccc1C)c1c-2ccc2c1oc1ccc(C(C)(C)C)cc12.

What is the InChIKey of 4,25-ditert-butyl-7,12,16-trimethyl-32-(2-methylphenyl)-29-oxa-32-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(30),23(28),24,26-dodecaene?

The InChIKey is NDMWMADUFZZREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52BNO/c1-28-23-35-32-18-19-33-34-25-30(46(3,4)5)17-20-40(34)52-45(33)44(32)51(39-16-12-11-15-29(39)2)50-38-27-31(47(6,7)8)26-37-41(38)42(36(24-28)43(35)50)49(10)22-14-13-21-48(37,49)9/h11-12,15-20,23-27,42H,13-14,21-22H2,1-10H3.

What are the key properties of 4,25-ditert-butyl-7,12,16-trimethyl-32-(2-methylphenyl)-29-oxa-32-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(30),23(28),24,26-dodecaene?

4,25-ditert-butyl-7,12,16-trimethyl-32-(2-methylphenyl)-29-oxa-32-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(30),23(28),24,26-dodecaene has a molecular weight of 681.77 g/mol, XLogP of 12.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,25-ditert-butyl-7,12,16-trimethyl-32-(2-methylphenyl)-29-oxa-32-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(30),23(28),24,26-dodecaene is sourced from PubChem (CID 174132610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).