18-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-24-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6(11),12,16,18,20(28),21(26),22,24-decaene

C68H73BN2O — CID 174124427

About 18-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-24-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6(11),12,16,18,20(28),21(26),22,24-decaene

18-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-24-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6(11),12,16,18,20(28),21(26),22,24-decaene (PubChem CID 174124427) has the molecular formula C68H73BN2O and a molecular weight of 945.16 g/mol. Its IUPAC name is 18-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-24-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6(11),12,16,18,20(28),21(26),22,24-decaene.

Molecular Properties

• Compound Name: 18-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-24-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6(11),12,16,18,20(28),21(26),22,24-decaene
• PubChem CID: 174124427
• Molecular Formula: C68H73BN2O
• Molecular Weight: 945.16 g/mol
• Exact Mass: 944.58
• IUPAC Name: 18-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-24-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6(11),12,16,18,20(28),21(26),22,24-decaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3oc5cc6c(cc5c32)C(C)(C)CCC6(C)C)N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2cc(-c3ccccc3)ccc2-4)c(-c2ccccc2)c1
• InChI: InChI=1S/C68H73BN2O/c1-63(2,3)45-26-30-56(49(36-45)43-23-19-16-20-24-43)70-58-38-46(64(4,5)6)37-50-48-28-25-44(42-21-17-15-18-22-42)35-57(48)71(47-27-29-52-53(39-47)66(9,10)32-31-65(52,7)8)69(60(50)58)62-61(70)51-40-54-55(41-59(51)72-62)68(13,14)34-33-67(54,11)12/h15-30,35-41H,31-34H2,1-14H3
• InChIKey: RFHGWYPBGXDQOI-UHFFFAOYSA-N
• XLogP: 17.77
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.16
LogP ≤ 5	17.77
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-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-24-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6(11),12,16,18,20(28),21(26),22,24-decaene?

The IUPAC name of 18-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-24-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6(11),12,16,18,20(28),21(26),22,24-decaene (CID 174124427) is 18-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-24-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6(11),12,16,18,20(28),21(26),22,24-decaene.

What is the SMILES notation for 18-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-24-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6(11),12,16,18,20(28),21(26),22,24-decaene?

The canonical SMILES for 18-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-24-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6(11),12,16,18,20(28),21(26),22,24-decaene is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3oc5cc6c(cc5c32)C(C)(C)CCC6(C)C)N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2cc(-c3ccccc3)ccc2-4)c(-c2ccccc2)c1.

What is the InChIKey of 18-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-24-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6(11),12,16,18,20(28),21(26),22,24-decaene?

The InChIKey is RFHGWYPBGXDQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H73BN2O/c1-63(2,3)45-26-30-56(49(36-45)43-23-19-16-20-24-43)70-58-38-46(64(4,5)6)37-50-48-28-25-44(42-21-17-15-18-22-42)35-57(48)71(47-27-29-52-53(39-47)66(9,10)32-31-65(52,7)8)69(60(50)58)62-61(70)51-40-54-55(41-59(51)72-62)68(13,14)34-33-67(54,11)12/h15-30,35-41H,31-34H2,1-14H3.

What are the key properties of 18-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-24-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6(11),12,16,18,20(28),21(26),22,24-decaene?

18-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-24-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6(11),12,16,18,20(28),21(26),22,24-decaene has a molecular weight of 945.16 g/mol, XLogP of 17.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-24-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6(11),12,16,18,20(28),21(26),22,24-decaene is sourced from PubChem (CID 174124427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).