7,14-ditert-butyl-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-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

C64H79BN2S — CID 167373226

About 7,14-ditert-butyl-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-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

7,14-ditert-butyl-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-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 167373226) has the molecular formula C64H79BN2S and a molecular weight of 919.23 g/mol. Its IUPAC name is 7,14-ditert-butyl-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-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: 7,14-ditert-butyl-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-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: 167373226
• Molecular Formula: C64H79BN2S
• Molecular Weight: 919.23 g/mol
• Exact Mass: 918.61
• IUPAC Name: 7,14-ditert-butyl-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-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: CC(C)(C)c1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4ccc(C(C)(C)C)cc14)B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C64H79BN2S/c1-57(2,3)38-19-24-53-42(31-38)55-56(68-53)65-49-36-47-48(64(17,18)30-29-63(47,15)16)37-50(49)66(40-20-22-43-45(34-40)61(11,12)27-25-59(43,7)8)51-32-39(58(4,5)6)33-52(54(51)65)67(55)41-21-23-44-46(35-41)62(13,14)28-26-60(44,9)10/h19-24,31-37H,25-30H2,1-18H3
• InChIKey: XFMMWCIHDXOTGW-UHFFFAOYSA-N
• XLogP: 16.63
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.23
LogP ≤ 5	16.63
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 7,14-ditert-butyl-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-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 7,14-ditert-butyl-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-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 167373226) is 7,14-ditert-butyl-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-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 7,14-ditert-butyl-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-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 7,14-ditert-butyl-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-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 CC(C)(C)c1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4ccc(C(C)(C)C)cc14)B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 7,14-ditert-butyl-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-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 XFMMWCIHDXOTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H79BN2S/c1-57(2,3)38-19-24-53-42(31-38)55-56(68-53)65-49-36-47-48(64(17,18)30-29-63(47,15)16)37-50(49)66(40-20-22-43-45(34-40)61(11,12)27-25-59(43,7)8)51-32-39(58(4,5)6)33-52(54(51)65)67(55)41-21-23-44-46(35-41)62(13,14)28-26-60(44,9)10/h19-24,31-37H,25-30H2,1-18H3.

What are the key properties of 7,14-ditert-butyl-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-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?

7,14-ditert-butyl-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-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 919.23 g/mol, XLogP of 16.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7,14-ditert-butyl-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-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 167373226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).