21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-25-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine

C76H74BN3O — CID 167372642

About 21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-25-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine

21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-25-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine (PubChem CID 167372642) has the molecular formula C76H74BN3O and a molecular weight of 1061.29 g/mol. Its IUPAC name is 21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-25-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine.

Molecular Properties

• Compound Name: 21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-25-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine
• PubChem CID: 167372642
• Molecular Formula: C76H74BN3O
• Molecular Weight: 1061.29 g/mol
• Exact Mass: 1060.62
• IUPAC Name: 21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-25-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)B2c4oc5cc6c(cc5c4N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4cc(N(c5ccccc5)c5ccccc5)cc(c42)N3c2ccc(C(C)(C)C)cc2-c2ccccc2)C(C)(C)CCC6(C)C)c([2H])c1[2H]
• InChI: InChI=1S/C76H74BN3O/c1-72(2,3)52-33-37-64(57(43-52)50-26-18-13-19-27-50)80-65-36-32-51(49-24-16-12-17-25-49)42-63(65)77-69-66(45-56(46-67(69)80)78(53-28-20-14-21-29-53)54-30-22-15-23-31-54)79(55-34-35-59-60(44-55)74(6,7)39-38-73(59,4)5)70-58-47-61-62(48-68(58)81-71(70)77)76(10,11)41-40-75(61,8)9/h12-37,42-48H,38-41H2,1-11H3/i12D,16D,17D,24D,25D
• InChIKey: GDWLXFLVZHDFPW-HMGHQBFESA-N
• XLogP: 19.31
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1061.29
LogP ≤ 5	19.31
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 21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-25-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine?

The IUPAC name of 21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-25-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine (CID 167372642) is 21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-25-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine.

What is the SMILES notation for 21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-25-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine?

The canonical SMILES for 21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-25-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)B2c4oc5cc6c(cc5c4N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4cc(N(c5ccccc5)c5ccccc5)cc(c42)N3c2ccc(C(C)(C)C)cc2-c2ccccc2)C(C)(C)CCC6(C)C)c([2H])c1[2H].

What is the InChIKey of 21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-25-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine?

The InChIKey is GDWLXFLVZHDFPW-HMGHQBFESA-N. The full InChI is InChI=1S/C76H74BN3O/c1-72(2,3)52-33-37-64(57(43-52)50-26-18-13-19-27-50)80-65-36-32-51(49-24-16-12-17-25-49)42-63(65)77-69-66(45-56(46-67(69)80)78(53-28-20-14-21-29-53)54-30-22-15-23-31-54)79(55-34-35-59-60(44-55)74(6,7)39-38-73(59,4)5)70-58-47-61-62(48-68(58)81-71(70)77)76(10,11)41-40-75(61,8)9/h12-37,42-48H,38-41H2,1-11H3/i12D,16D,17D,24D,25D.

What are the key properties of 21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-25-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine?

21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-25-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine has a molecular weight of 1061.29 g/mol, XLogP of 19.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-25-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine is sourced from PubChem (CID 167372642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).