17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-11-(2-phenylphenyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene

C51H49BN2S — CID 167372881

About 17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-11-(2-phenylphenyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene

17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-11-(2-phenylphenyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene (PubChem CID 167372881) has the molecular formula C51H49BN2S and a molecular weight of 732.85 g/mol. Its IUPAC name is 17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-11-(2-phenylphenyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene.

Molecular Properties

• Compound Name: 17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-11-(2-phenylphenyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene
• PubChem CID: 167372881
• Molecular Formula: C51H49BN2S
• Molecular Weight: 732.85 g/mol
• Exact Mass: 732.37
• IUPAC Name: 17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-11-(2-phenylphenyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccccc1-c1ccccc1)c1c(sc4ccccc14)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C51H49BN2S/c1-32-28-43-46-44(29-32)54(41-20-14-12-18-36(41)33-16-10-9-11-17-33)47-37-19-13-15-21-45(37)55-48(47)52(46)40-30-38-39(51(7,8)27-26-50(38,5)6)31-42(40)53(43)35-24-22-34(23-25-35)49(2,3)4/h9-25,28-31H,26-27H2,1-8H3
• InChIKey: UBEVMQMUVHWGKQ-UHFFFAOYSA-N
• XLogP: 12.61
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.85
LogP ≤ 5	12.61
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 17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-11-(2-phenylphenyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene?

The IUPAC name of 17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-11-(2-phenylphenyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene (CID 167372881) is 17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-11-(2-phenylphenyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene.

What is the SMILES notation for 17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-11-(2-phenylphenyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene?

The canonical SMILES for 17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-11-(2-phenylphenyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene is Cc1cc2c3c(c1)N(c1ccccc1-c1ccccc1)c1c(sc4ccccc14)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C.

What is the InChIKey of 17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-11-(2-phenylphenyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene?

The InChIKey is UBEVMQMUVHWGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H49BN2S/c1-32-28-43-46-44(29-32)54(41-20-14-12-18-36(41)33-16-10-9-11-17-33)47-37-19-13-15-21-45(37)55-48(47)52(46)40-30-38-39(51(7,8)27-26-50(38,5)6)31-42(40)53(43)35-24-22-34(23-25-35)49(2,3)4/h9-25,28-31H,26-27H2,1-8H3.

What are the key properties of 17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-11-(2-phenylphenyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene?

17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-11-(2-phenylphenyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene has a molecular weight of 732.85 g/mol, XLogP of 12.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-11-(2-phenylphenyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene is sourced from PubChem (CID 167372881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).