25-tert-butyl-N-(4-tert-butylphenyl)-21-(9,9-dimethylfluoren-1-yl)-7,7,10,10-tetramethyl-N-phenyl-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

C77H82BN3O — CID 167372341

About 25-tert-butyl-N-(4-tert-butylphenyl)-21-(9,9-dimethylfluoren-1-yl)-7,7,10,10-tetramethyl-N-phenyl-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

25-tert-butyl-N-(4-tert-butylphenyl)-21-(9,9-dimethylfluoren-1-yl)-7,7,10,10-tetramethyl-N-phenyl-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 167372341) has the molecular formula C77H82BN3O and a molecular weight of 1076.33 g/mol. Its IUPAC name is 25-tert-butyl-N-(4-tert-butylphenyl)-21-(9,9-dimethylfluoren-1-yl)-7,7,10,10-tetramethyl-N-phenyl-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: 25-tert-butyl-N-(4-tert-butylphenyl)-21-(9,9-dimethylfluoren-1-yl)-7,7,10,10-tetramethyl-N-phenyl-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: 167372341
• Molecular Formula: C77H82BN3O
• Molecular Weight: 1076.33 g/mol
• Exact Mass: 1075.66
• IUPAC Name: 25-tert-butyl-N-(4-tert-butylphenyl)-21-(9,9-dimethylfluoren-1-yl)-7,7,10,10-tetramethyl-N-phenyl-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: CC(C)(C)c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2c(oc5cc6c(cc25)C(C)(C)CCC6(C)C)B4c2cc(C(C)(C)C)ccc2N3c2cccc3c2C(C)(C)c2ccccc2-3)cc1
• InChI: InChI=1S/C77H82BN3O/c1-71(2,3)47-29-32-50(33-30-47)79(49-23-18-17-19-24-49)52-43-64-68-65(44-52)81(63-28-22-26-54-53-25-20-21-27-56(53)77(15,16)67(54)63)62-36-31-48(72(4,5)6)41-61(62)78(68)70-69(55-45-59-60(46-66(55)82-70)76(13,14)40-39-75(59,11)12)80(64)51-34-35-57-58(42-51)74(9,10)38-37-73(57,7)8/h17-36,41-46H,37-40H2,1-16H3
• InChIKey: QFBHXJMYKFTOEY-UHFFFAOYSA-N
• XLogP: 19.58
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1076.33
LogP ≤ 5	19.58
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 25-tert-butyl-N-(4-tert-butylphenyl)-21-(9,9-dimethylfluoren-1-yl)-7,7,10,10-tetramethyl-N-phenyl-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 25-tert-butyl-N-(4-tert-butylphenyl)-21-(9,9-dimethylfluoren-1-yl)-7,7,10,10-tetramethyl-N-phenyl-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 167372341) is 25-tert-butyl-N-(4-tert-butylphenyl)-21-(9,9-dimethylfluoren-1-yl)-7,7,10,10-tetramethyl-N-phenyl-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 25-tert-butyl-N-(4-tert-butylphenyl)-21-(9,9-dimethylfluoren-1-yl)-7,7,10,10-tetramethyl-N-phenyl-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 25-tert-butyl-N-(4-tert-butylphenyl)-21-(9,9-dimethylfluoren-1-yl)-7,7,10,10-tetramethyl-N-phenyl-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 CC(C)(C)c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2c(oc5cc6c(cc25)C(C)(C)CCC6(C)C)B4c2cc(C(C)(C)C)ccc2N3c2cccc3c2C(C)(C)c2ccccc2-3)cc1.

What is the InChIKey of 25-tert-butyl-N-(4-tert-butylphenyl)-21-(9,9-dimethylfluoren-1-yl)-7,7,10,10-tetramethyl-N-phenyl-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 QFBHXJMYKFTOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H82BN3O/c1-71(2,3)47-29-32-50(33-30-47)79(49-23-18-17-19-24-49)52-43-64-68-65(44-52)81(63-28-22-26-54-53-25-20-21-27-56(53)77(15,16)67(54)63)62-36-31-48(72(4,5)6)41-61(62)78(68)70-69(55-45-59-60(46-66(55)82-70)76(13,14)40-39-75(59,11)12)80(64)51-34-35-57-58(42-51)74(9,10)38-37-73(57,7)8/h17-36,41-46H,37-40H2,1-16H3.

What are the key properties of 25-tert-butyl-N-(4-tert-butylphenyl)-21-(9,9-dimethylfluoren-1-yl)-7,7,10,10-tetramethyl-N-phenyl-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?

25-tert-butyl-N-(4-tert-butylphenyl)-21-(9,9-dimethylfluoren-1-yl)-7,7,10,10-tetramethyl-N-phenyl-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 1076.33 g/mol, XLogP of 19.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-N-(4-tert-butylphenyl)-21-(9,9-dimethylfluoren-1-yl)-7,7,10,10-tetramethyl-N-phenyl-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 167372341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).