11-(4-tert-butyl-2,6-diphenylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12,14,16(28),18,20(25),26-decaene

C65H67BN2S — CID 167384436

About 11-(4-tert-butyl-2,6-diphenylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12,14,16(28),18,20(25),26-decaene

11-(4-tert-butyl-2,6-diphenylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12,14,16(28),18,20(25),26-decaene (PubChem CID 167384436) has the molecular formula C65H67BN2S and a molecular weight of 919.14 g/mol. Its IUPAC name is 11-(4-tert-butyl-2,6-diphenylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12,14,16(28),18,20(25),26-decaene.

Molecular Properties

• Compound Name: 11-(4-tert-butyl-2,6-diphenylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12,14,16(28),18,20(25),26-decaene
• PubChem CID: 167384436
• Molecular Formula: C65H67BN2S
• Molecular Weight: 919.14 g/mol
• Exact Mass: 918.51
• IUPAC Name: 11-(4-tert-butyl-2,6-diphenylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12,14,16(28),18,20(25),26-decaene
• SMILES: Cc1cc2c3c(c1)N(c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1ccccc1)c1sc4ccccc4c1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C65H67BN2S/c1-40-33-54-58-55(34-40)68(59-46(41-21-15-13-16-22-41)35-43(61(2,3)4)36-47(59)42-23-17-14-18-24-42)60-57(45-25-19-20-26-56(45)69-60)66(58)52-38-50-51(65(11,12)32-31-64(50,9)10)39-53(52)67(54)44-27-28-48-49(37-44)63(7,8)30-29-62(48,5)6/h13-28,33-39H,29-32H2,1-12H3
• InChIKey: UZENTCPXXCAXBQ-UHFFFAOYSA-N
• XLogP: 16.62
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.14
LogP ≤ 5	16.62
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 11-(4-tert-butyl-2,6-diphenylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12,14,16(28),18,20(25),26-decaene?

The IUPAC name of 11-(4-tert-butyl-2,6-diphenylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12,14,16(28),18,20(25),26-decaene (CID 167384436) is 11-(4-tert-butyl-2,6-diphenylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12,14,16(28),18,20(25),26-decaene.

What is the SMILES notation for 11-(4-tert-butyl-2,6-diphenylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12,14,16(28),18,20(25),26-decaene?

The canonical SMILES for 11-(4-tert-butyl-2,6-diphenylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12,14,16(28),18,20(25),26-decaene is Cc1cc2c3c(c1)N(c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1ccccc1)c1sc4ccccc4c1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 11-(4-tert-butyl-2,6-diphenylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12,14,16(28),18,20(25),26-decaene?

The InChIKey is UZENTCPXXCAXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H67BN2S/c1-40-33-54-58-55(34-40)68(59-46(41-21-15-13-16-22-41)35-43(61(2,3)4)36-47(59)42-23-17-14-18-24-42)60-57(45-25-19-20-26-56(45)69-60)66(58)52-38-50-51(65(11,12)32-31-64(50,9)10)39-53(52)67(54)44-27-28-48-49(37-44)63(7,8)30-29-62(48,5)6/h13-28,33-39H,29-32H2,1-12H3.

What are the key properties of 11-(4-tert-butyl-2,6-diphenylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12,14,16(28),18,20(25),26-decaene?

11-(4-tert-butyl-2,6-diphenylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12,14,16(28),18,20(25),26-decaene has a molecular weight of 919.14 g/mol, XLogP of 16.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-tert-butyl-2,6-diphenylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12,14,16(28),18,20(25),26-decaene is sourced from PubChem (CID 167384436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).