18,25-ditert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-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-decaene

C67H79BN2O — CID 167371201

About 18,25-ditert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-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-decaene

18,25-ditert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-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-decaene (PubChem CID 167371201) has the molecular formula C67H79BN2O and a molecular weight of 939.19 g/mol. Its IUPAC name is 18,25-ditert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-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-decaene.

Molecular Properties

• Compound Name: 18,25-ditert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-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-decaene
• PubChem CID: 167371201
• Molecular Formula: C67H79BN2O
• Molecular Weight: 939.19 g/mol
• Exact Mass: 938.63
• IUPAC Name: 18,25-ditert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-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-decaene
• SMILES: Cc1cc2c(cc1N1c3cc(C(C)(C)C)cc4c3B(c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3-c3ccccc3)c3oc4cc5c(cc4c31)C(C)(C)CCC5(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C67H79BN2O/c1-40-32-47-49(66(15,16)30-28-64(47,11)12)38-54(40)70-56-36-44(63(8,9)10)35-55-58(56)68(60-59(70)46-37-48-50(39-57(46)71-60)67(17,18)31-29-65(48,13)14)51-34-43(62(5,6)7)25-27-53(51)69(55)52-26-24-42(61(2,3)4)33-45(52)41-22-20-19-21-23-41/h19-27,32-39H,28-31H2,1-18H3
• InChIKey: WHCISIVLXBCEHH-UHFFFAOYSA-N
• XLogP: 17.08
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.19
LogP ≤ 5	17.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18,25-ditert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-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-decaene?

The IUPAC name of 18,25-ditert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-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-decaene (CID 167371201) is 18,25-ditert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-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-decaene.

What is the SMILES notation for 18,25-ditert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-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-decaene?

The canonical SMILES for 18,25-ditert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-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-decaene is Cc1cc2c(cc1N1c3cc(C(C)(C)C)cc4c3B(c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3-c3ccccc3)c3oc4cc5c(cc4c31)C(C)(C)CCC5(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 18,25-ditert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-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-decaene?

The InChIKey is WHCISIVLXBCEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H79BN2O/c1-40-32-47-49(66(15,16)30-28-64(47,11)12)38-54(40)70-56-36-44(63(8,9)10)35-55-58(56)68(60-59(70)46-37-48-50(39-57(46)71-60)67(17,18)31-29-65(48,13)14)51-34-43(62(5,6)7)25-27-53(51)69(55)52-26-24-42(61(2,3)4)33-45(52)41-22-20-19-21-23-41/h19-27,32-39H,28-31H2,1-18H3.

What are the key properties of 18,25-ditert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-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-decaene?

18,25-ditert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-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-decaene has a molecular weight of 939.19 g/mol, XLogP of 17.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18,25-ditert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-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-decaene is sourced from PubChem (CID 167371201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).