17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,14,21,21,24,24-hexamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene

C56H59BN2S — CID 167384594

About 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,14,21,21,24,24-hexamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene

17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,14,21,21,24,24-hexamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene (PubChem CID 167384594) has the molecular formula C56H59BN2S and a molecular weight of 802.98 g/mol. Its IUPAC name is 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,14,21,21,24,24-hexamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene.

Molecular Properties

• Compound Name: 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,14,21,21,24,24-hexamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene
• PubChem CID: 167384594
• Molecular Formula: C56H59BN2S
• Molecular Weight: 802.98 g/mol
• Exact Mass: 802.45
• IUPAC Name: 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,14,21,21,24,24-hexamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1sc4ccc(C)cc4c1B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C56H59BN2S/c1-34-18-25-49-41(28-34)50-52(60-49)59(45-24-21-38(54(6,7)8)31-40(45)36-16-14-13-15-17-36)48-30-35(2)29-47-51(48)57(50)44-32-42-43(56(11,12)27-26-55(42,9)10)33-46(44)58(47)39-22-19-37(20-23-39)53(3,4)5/h13-25,28-33H,26-27H2,1-12H3
• InChIKey: OGXWMIWQQYXJAP-UHFFFAOYSA-N
• XLogP: 14.21
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.98
LogP ≤ 5	14.21
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)-11-(4-tert-butyl-2-phenylphenyl)-5,14,21,21,24,24-hexamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene?

The IUPAC name of 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,14,21,21,24,24-hexamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene (CID 167384594) is 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,14,21,21,24,24-hexamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene.

What is the SMILES notation for 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,14,21,21,24,24-hexamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene?

The canonical SMILES for 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,14,21,21,24,24-hexamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1sc4ccc(C)cc4c1B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C.

What is the InChIKey of 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,14,21,21,24,24-hexamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene?

The InChIKey is OGXWMIWQQYXJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H59BN2S/c1-34-18-25-49-41(28-34)50-52(60-49)59(45-24-21-38(54(6,7)8)31-40(45)36-16-14-13-15-17-36)48-30-35(2)29-47-51(48)57(50)44-32-42-43(56(11,12)27-26-55(42,9)10)33-46(44)58(47)39-22-19-37(20-23-39)53(3,4)5/h13-25,28-33H,26-27H2,1-12H3.

What are the key properties of 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,14,21,21,24,24-hexamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene?

17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,14,21,21,24,24-hexamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene has a molecular weight of 802.98 g/mol, XLogP of 14.21, 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)-11-(4-tert-butyl-2-phenylphenyl)-5,14,21,21,24,24-hexamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene is sourced from PubChem (CID 167384594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).