25-tert-butyl-21-(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-N,N-bis[4-(2-phenylpropan-2-yl)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

C90H102BN3O — CID 167374022

About 25-tert-butyl-21-(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-N,N-bis[4-(2-phenylpropan-2-yl)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-21-(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-N,N-bis[4-(2-phenylpropan-2-yl)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 167374022) has the molecular formula C90H102BN3O and a molecular weight of 1252.64 g/mol. Its IUPAC name is 25-tert-butyl-21-(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-N,N-bis[4-(2-phenylpropan-2-yl)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-21-(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-N,N-bis[4-(2-phenylpropan-2-yl)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: 167374022
• Molecular Formula: C90H102BN3O
• Molecular Weight: 1252.64 g/mol
• Exact Mass: 1251.81
• IUPAC Name: 25-tert-butyl-21-(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-N,N-bis[4-(2-phenylpropan-2-yl)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)c1cc(N2c3ccc(C(C)(C)C)cc3B3c4oc5cc6c(cc5c4N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4cc(N(c5ccc(C(C)(C)c7ccccc7)cc5)c5ccc(C(C)(C)c7ccccc7)cc5)cc2c43)C(C)(C)CCC6(C)C)cc(C(C)(C)C)c1
• InChI: InChI=1S/C90H102BN3O/c1-82(2,3)61-36-43-75-74(51-61)91-79-76(93(75)67-49-62(83(4,5)6)48-63(50-67)84(7,8)9)53-68(92(64-37-32-59(33-38-64)89(18,19)57-28-24-22-25-29-57)65-39-34-60(35-40-65)90(20,21)58-30-26-23-27-31-58)54-77(79)94(66-41-42-70-71(52-66)86(12,13)45-44-85(70,10)11)80-69-55-72-73(56-78(69)95-81(80)91)88(16,17)47-46-87(72,14)15/h22-43,48-56H,44-47H2,1-21H3
• InChIKey: CBGDKVMWCVMBCE-UHFFFAOYSA-N
• XLogP: 23.23
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1252.64
LogP ≤ 5	23.23
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-21-(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-N,N-bis[4-(2-phenylpropan-2-yl)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-21-(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-N,N-bis[4-(2-phenylpropan-2-yl)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 167374022) is 25-tert-butyl-21-(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-N,N-bis[4-(2-phenylpropan-2-yl)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-21-(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-N,N-bis[4-(2-phenylpropan-2-yl)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-21-(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-N,N-bis[4-(2-phenylpropan-2-yl)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)c1cc(N2c3ccc(C(C)(C)C)cc3B3c4oc5cc6c(cc5c4N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4cc(N(c5ccc(C(C)(C)c7ccccc7)cc5)c5ccc(C(C)(C)c7ccccc7)cc5)cc2c43)C(C)(C)CCC6(C)C)cc(C(C)(C)C)c1.

What is the InChIKey of 25-tert-butyl-21-(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-N,N-bis[4-(2-phenylpropan-2-yl)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 CBGDKVMWCVMBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H102BN3O/c1-82(2,3)61-36-43-75-74(51-61)91-79-76(93(75)67-49-62(83(4,5)6)48-63(50-67)84(7,8)9)53-68(92(64-37-32-59(33-38-64)89(18,19)57-28-24-22-25-29-57)65-39-34-60(35-40-65)90(20,21)58-30-26-23-27-31-58)54-77(79)94(66-41-42-70-71(52-66)86(12,13)45-44-85(70,10)11)80-69-55-72-73(56-78(69)95-81(80)91)88(16,17)47-46-87(72,14)15/h22-43,48-56H,44-47H2,1-21H3.

What are the key properties of 25-tert-butyl-21-(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-N,N-bis[4-(2-phenylpropan-2-yl)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-21-(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-N,N-bis[4-(2-phenylpropan-2-yl)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 1252.64 g/mol, XLogP of 23.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-21-(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-N,N-bis[4-(2-phenylpropan-2-yl)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 167374022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).