23-tert-butyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-18-(2,6-dimethylphenyl)-6,6,9,9-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene

C71H79BN2O — CID 174124475

About 23-tert-butyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-18-(2,6-dimethylphenyl)-6,6,9,9-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene

23-tert-butyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-18-(2,6-dimethylphenyl)-6,6,9,9-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene (PubChem CID 174124475) has the molecular formula C71H79BN2O and a molecular weight of 987.24 g/mol. Its IUPAC name is 23-tert-butyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-18-(2,6-dimethylphenyl)-6,6,9,9-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene.

Molecular Properties

• Compound Name: 23-tert-butyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-18-(2,6-dimethylphenyl)-6,6,9,9-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene
• PubChem CID: 174124475
• Molecular Formula: C71H79BN2O
• Molecular Weight: 987.24 g/mol
• Exact Mass: 986.63
• IUPAC Name: 23-tert-butyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-18-(2,6-dimethylphenyl)-6,6,9,9-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene
• SMILES: Cc1cccc(C)c1-c1cc2c3c(c1)N(Cc1ccc(C(C)(C)C)cc1-c1ccccc1)c1oc4cc5c(cc4c1B3N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1ccc(C(C)(C)C)cc1-2)C(C)(C)CCC5(C)C
• InChI: InChI=1S/C71H79BN2O/c1-43-21-20-22-44(2)62(43)47-35-53-52-38-49(67(6,7)8)27-30-59(52)74(50-28-29-55-56(39-50)69(11,12)32-31-68(55,9)10)72-63(53)60(36-47)73(42-46-25-26-48(66(3,4)5)37-51(46)45-23-18-17-19-24-45)65-64(72)54-40-57-58(41-61(54)75-65)71(15,16)34-33-70(57,13)14/h17-30,35-41H,31-34,42H2,1-16H3
• InChIKey: AZNDCOIOIYFBDA-UHFFFAOYSA-N
• XLogP: 18.25
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.24
LogP ≤ 5	18.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 23-tert-butyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-18-(2,6-dimethylphenyl)-6,6,9,9-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene?

The IUPAC name of 23-tert-butyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-18-(2,6-dimethylphenyl)-6,6,9,9-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene (CID 174124475) is 23-tert-butyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-18-(2,6-dimethylphenyl)-6,6,9,9-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene.

What is the SMILES notation for 23-tert-butyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-18-(2,6-dimethylphenyl)-6,6,9,9-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene?

The canonical SMILES for 23-tert-butyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-18-(2,6-dimethylphenyl)-6,6,9,9-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene is Cc1cccc(C)c1-c1cc2c3c(c1)N(Cc1ccc(C(C)(C)C)cc1-c1ccccc1)c1oc4cc5c(cc4c1B3N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1ccc(C(C)(C)C)cc1-2)C(C)(C)CCC5(C)C.

What is the InChIKey of 23-tert-butyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-18-(2,6-dimethylphenyl)-6,6,9,9-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene?

The InChIKey is AZNDCOIOIYFBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H79BN2O/c1-43-21-20-22-44(2)62(43)47-35-53-52-38-49(67(6,7)8)27-30-59(52)74(50-28-29-55-56(39-50)69(11,12)32-31-68(55,9)10)72-63(53)60(36-47)73(42-46-25-26-48(66(3,4)5)37-51(46)45-23-18-17-19-24-45)65-64(72)54-40-57-58(41-61(54)75-65)71(15,16)34-33-70(57,13)14/h17-30,35-41H,31-34,42H2,1-16H3.

What are the key properties of 23-tert-butyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-18-(2,6-dimethylphenyl)-6,6,9,9-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene?

23-tert-butyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-18-(2,6-dimethylphenyl)-6,6,9,9-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene has a molecular weight of 987.24 g/mol, XLogP of 18.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23-tert-butyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-18-(2,6-dimethylphenyl)-6,6,9,9-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene is sourced from PubChem (CID 174124475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).