25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-N-naphthalen-2-yl-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),12,16,18,20(28),22(27),23,25-decaen-18-amine

C72H76BN3O — CID 174096499

About 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-N-naphthalen-2-yl-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),12,16,18,20(28),22(27),23,25-decaen-18-amine

25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-N-naphthalen-2-yl-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),12,16,18,20(28),22(27),23,25-decaen-18-amine (PubChem CID 174096499) has the molecular formula C72H76BN3O and a molecular weight of 1010.23 g/mol. Its IUPAC name is 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-N-naphthalen-2-yl-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),12,16,18,20(28),22(27),23,25-decaen-18-amine.

Molecular Properties

• Compound Name: 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-N-naphthalen-2-yl-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),12,16,18,20(28),22(27),23,25-decaen-18-amine
• PubChem CID: 174096499
• Molecular Formula: C72H76BN3O
• Molecular Weight: 1010.23 g/mol
• Exact Mass: 1009.61
• IUPAC Name: 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-N-naphthalen-2-yl-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),12,16,18,20(28),22(27),23,25-decaen-18-amine
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4oc5cc6c(cc5c4N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4cc(N(c5ccccc5)c5ccc7ccccc7c5)cc2c43)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C72H76BN3O/c1-67(2,3)47-25-29-50(30-26-47)75-60-33-27-48(68(4,5)6)39-59(60)73-64-61(75)41-53(74(49-22-16-15-17-23-49)51-28-24-45-20-18-19-21-46(45)38-51)42-62(64)76(52-31-32-55-56(40-52)70(9,10)35-34-69(55,7)8)65-54-43-57-58(44-63(54)77-66(65)73)72(13,14)37-36-71(57,11)12/h15-33,38-44H,34-37H2,1-14H3
• InChIKey: ZHSHGGQGYHKELM-UHFFFAOYSA-N
• XLogP: 18.43
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.23
LogP ≤ 5	18.43
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-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-N-naphthalen-2-yl-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),12,16,18,20(28),22(27),23,25-decaen-18-amine?

The IUPAC name of 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-N-naphthalen-2-yl-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),12,16,18,20(28),22(27),23,25-decaen-18-amine (CID 174096499) is 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-N-naphthalen-2-yl-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),12,16,18,20(28),22(27),23,25-decaen-18-amine.

What is the SMILES notation for 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-N-naphthalen-2-yl-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),12,16,18,20(28),22(27),23,25-decaen-18-amine?

The canonical SMILES for 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-N-naphthalen-2-yl-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),12,16,18,20(28),22(27),23,25-decaen-18-amine is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4oc5cc6c(cc5c4N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4cc(N(c5ccccc5)c5ccc7ccccc7c5)cc2c43)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-N-naphthalen-2-yl-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),12,16,18,20(28),22(27),23,25-decaen-18-amine?

The InChIKey is ZHSHGGQGYHKELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H76BN3O/c1-67(2,3)47-25-29-50(30-26-47)75-60-33-27-48(68(4,5)6)39-59(60)73-64-61(75)41-53(74(49-22-16-15-17-23-49)51-28-24-45-20-18-19-21-46(45)38-51)42-62(64)76(52-31-32-55-56(40-52)70(9,10)35-34-69(55,7)8)65-54-43-57-58(44-63(54)77-66(65)73)72(13,14)37-36-71(57,11)12/h15-33,38-44H,34-37H2,1-14H3.

What are the key properties of 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-N-naphthalen-2-yl-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),12,16,18,20(28),22(27),23,25-decaen-18-amine?

25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-N-naphthalen-2-yl-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),12,16,18,20(28),22(27),23,25-decaen-18-amine has a molecular weight of 1010.23 g/mol, XLogP of 18.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-N-naphthalen-2-yl-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),12,16,18,20(28),22(27),23,25-decaen-18-amine is sourced from PubChem (CID 174096499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).