6-tert-butyl-21,21,24,24-tetramethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenylphenyl)-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-decaen-14-amine

C78H84BN3S — CID 167372229

About 6-tert-butyl-21,21,24,24-tetramethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenylphenyl)-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-decaen-14-amine

6-tert-butyl-21,21,24,24-tetramethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenylphenyl)-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-decaen-14-amine (PubChem CID 167372229) has the molecular formula C78H84BN3S and a molecular weight of 1111.46 g/mol. Its IUPAC name is 6-tert-butyl-21,21,24,24-tetramethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenylphenyl)-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-decaen-14-amine.

Molecular Properties

• Compound Name: 6-tert-butyl-21,21,24,24-tetramethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenylphenyl)-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-decaen-14-amine
• PubChem CID: 167372229
• Molecular Formula: C78H84BN3S
• Molecular Weight: 1111.46 g/mol
• Exact Mass: 1110.68
• IUPAC Name: 6-tert-butyl-21,21,24,24-tetramethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenylphenyl)-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-decaen-14-amine
• SMILES: [2H]c1c([2H])c([2H])c(N(c2ccc(-c3ccccc3)cc2)c2cc3c4c(c2)N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2c(sc5cc(C(C)(C)C)ccc25)B4c2cc4c(cc2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)c([2H])c1[2H]
• InChI: InChI=1S/C78H84BN3S/c1-72(2,3)51-28-33-57-68(42-51)83-71-70(57)82(55-32-35-59-61(44-55)76(10,11)39-37-74(59,6)7)67-46-56(80(52-24-20-17-21-25-52)53-29-26-50(27-30-53)49-22-18-16-19-23-49)45-66-69(67)79(71)64-47-62-63(78(14,15)41-40-77(62,12)13)48-65(64)81(66)54-31-34-58-60(43-54)75(8,9)38-36-73(58,4)5/h16-35,42-48H,36-41H2,1-15H3/i17D,20D,21D,24D,25D
• InChIKey: RFTOVFDXNDJEKI-PPDRBKMHSA-N
• XLogP: 20.47
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1111.46
LogP ≤ 5	20.47
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 6-tert-butyl-21,21,24,24-tetramethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenylphenyl)-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-decaen-14-amine?

The IUPAC name of 6-tert-butyl-21,21,24,24-tetramethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenylphenyl)-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-decaen-14-amine (CID 167372229) is 6-tert-butyl-21,21,24,24-tetramethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenylphenyl)-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-decaen-14-amine.

What is the SMILES notation for 6-tert-butyl-21,21,24,24-tetramethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenylphenyl)-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-decaen-14-amine?

The canonical SMILES for 6-tert-butyl-21,21,24,24-tetramethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenylphenyl)-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-decaen-14-amine is [2H]c1c([2H])c([2H])c(N(c2ccc(-c3ccccc3)cc2)c2cc3c4c(c2)N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2c(sc5cc(C(C)(C)C)ccc25)B4c2cc4c(cc2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)c([2H])c1[2H].

What is the InChIKey of 6-tert-butyl-21,21,24,24-tetramethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenylphenyl)-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-decaen-14-amine?

The InChIKey is RFTOVFDXNDJEKI-PPDRBKMHSA-N. The full InChI is InChI=1S/C78H84BN3S/c1-72(2,3)51-28-33-57-68(42-51)83-71-70(57)82(55-32-35-59-61(44-55)76(10,11)39-37-74(59,6)7)67-46-56(80(52-24-20-17-21-25-52)53-29-26-50(27-30-53)49-22-18-16-19-23-49)45-66-69(67)79(71)64-47-62-63(78(14,15)41-40-77(62,12)13)48-65(64)81(66)54-31-34-58-60(43-54)75(8,9)38-36-73(58,4)5/h16-35,42-48H,36-41H2,1-15H3/i17D,20D,21D,24D,25D.

What are the key properties of 6-tert-butyl-21,21,24,24-tetramethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenylphenyl)-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-decaen-14-amine?

6-tert-butyl-21,21,24,24-tetramethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenylphenyl)-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-decaen-14-amine has a molecular weight of 1111.46 g/mol, XLogP of 20.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-21,21,24,24-tetramethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenylphenyl)-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-decaen-14-amine is sourced from PubChem (CID 167372229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).