21,21,24,24-tetramethyl-7-(2-methylbutan-2-yl)-14-(2,4,6-trimethylphenyl)-11,17-dioxa-3-thia-15-aza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene

C41H44BNO2S — CID 176602133

About 21,21,24,24-tetramethyl-7-(2-methylbutan-2-yl)-14-(2,4,6-trimethylphenyl)-11,17-dioxa-3-thia-15-aza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene

21,21,24,24-tetramethyl-7-(2-methylbutan-2-yl)-14-(2,4,6-trimethylphenyl)-11,17-dioxa-3-thia-15-aza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene (PubChem CID 176602133) has the molecular formula C41H44BNO2S and a molecular weight of 625.69 g/mol. Its IUPAC name is 21,21,24,24-tetramethyl-7-(2-methylbutan-2-yl)-14-(2,4,6-trimethylphenyl)-11,17-dioxa-3-thia-15-aza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene.

Molecular Properties

• Compound Name: 21,21,24,24-tetramethyl-7-(2-methylbutan-2-yl)-14-(2,4,6-trimethylphenyl)-11,17-dioxa-3-thia-15-aza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene
• PubChem CID: 176602133
• Molecular Formula: C41H44BNO2S
• Molecular Weight: 625.69 g/mol
• Exact Mass: 625.32
• IUPAC Name: 21,21,24,24-tetramethyl-7-(2-methylbutan-2-yl)-14-(2,4,6-trimethylphenyl)-11,17-dioxa-3-thia-15-aza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene
• SMILES: CCC(C)(C)c1ccc2sc3c(c2c1)Oc1cc(-c2c(C)cc(C)cc2C)nc2c1B3c1cc3c(cc1O2)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C41H44BNO2S/c1-11-39(5,6)25-12-13-33-26(18-25)36-37(46-33)42-29-19-27-28(41(9,10)15-14-40(27,7)8)20-31(29)45-38-35(42)32(44-36)21-30(43-38)34-23(3)16-22(2)17-24(34)4/h12-13,16-21H,11,14-15H2,1-10H3
• InChIKey: UUHDSZFQSXSNCF-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 31.35 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.69
LogP ≤ 5	9.65
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 21,21,24,24-tetramethyl-7-(2-methylbutan-2-yl)-14-(2,4,6-trimethylphenyl)-11,17-dioxa-3-thia-15-aza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene?

The IUPAC name of 21,21,24,24-tetramethyl-7-(2-methylbutan-2-yl)-14-(2,4,6-trimethylphenyl)-11,17-dioxa-3-thia-15-aza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene (CID 176602133) is 21,21,24,24-tetramethyl-7-(2-methylbutan-2-yl)-14-(2,4,6-trimethylphenyl)-11,17-dioxa-3-thia-15-aza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene.

What is the SMILES notation for 21,21,24,24-tetramethyl-7-(2-methylbutan-2-yl)-14-(2,4,6-trimethylphenyl)-11,17-dioxa-3-thia-15-aza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene?

The canonical SMILES for 21,21,24,24-tetramethyl-7-(2-methylbutan-2-yl)-14-(2,4,6-trimethylphenyl)-11,17-dioxa-3-thia-15-aza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene is CCC(C)(C)c1ccc2sc3c(c2c1)Oc1cc(-c2c(C)cc(C)cc2C)nc2c1B3c1cc3c(cc1O2)C(C)(C)CCC3(C)C.

What is the InChIKey of 21,21,24,24-tetramethyl-7-(2-methylbutan-2-yl)-14-(2,4,6-trimethylphenyl)-11,17-dioxa-3-thia-15-aza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene?

The InChIKey is UUHDSZFQSXSNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44BNO2S/c1-11-39(5,6)25-12-13-33-26(18-25)36-37(46-33)42-29-19-27-28(41(9,10)15-14-40(27,7)8)20-31(29)45-38-35(42)32(44-36)21-30(43-38)34-23(3)16-22(2)17-24(34)4/h12-13,16-21H,11,14-15H2,1-10H3.

What are the key properties of 21,21,24,24-tetramethyl-7-(2-methylbutan-2-yl)-14-(2,4,6-trimethylphenyl)-11,17-dioxa-3-thia-15-aza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene?

21,21,24,24-tetramethyl-7-(2-methylbutan-2-yl)-14-(2,4,6-trimethylphenyl)-11,17-dioxa-3-thia-15-aza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene has a molecular weight of 625.69 g/mol, XLogP of 9.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21,21,24,24-tetramethyl-7-(2-methylbutan-2-yl)-14-(2,4,6-trimethylphenyl)-11,17-dioxa-3-thia-15-aza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene is sourced from PubChem (CID 176602133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).