20,20-dimethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5,12-diphenyl-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaene

C66H57BN2 — CID 174127878

About 20,20-dimethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5,12-diphenyl-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaene

20,20-dimethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5,12-diphenyl-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaene (PubChem CID 174127878) has the molecular formula C66H57BN2 and a molecular weight of 889.01 g/mol. Its IUPAC name is 20,20-dimethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5,12-diphenyl-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaene.

Molecular Properties

• Compound Name: 20,20-dimethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5,12-diphenyl-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaene
• PubChem CID: 174127878
• Molecular Formula: C66H57BN2
• Molecular Weight: 889.01 g/mol
• Exact Mass: 888.46
• IUPAC Name: 20,20-dimethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5,12-diphenyl-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaene
• SMILES: Cc1cc2c(cc1N1c3ccc(-c4ccccc4)cc3B3c4c1cc1c(c4-c4ccc(-c5ccccc5)cc4N3c3cccc(-c4ccccc4)c3)-c3ccccc3C1(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C66H57BN2/c1-42-36-53-54(65(4,5)35-34-64(53,2)3)40-58(42)68-57-33-31-47(44-22-13-9-14-23-44)38-56(57)67-63-60(68)41-55-61(50-28-17-18-29-52(50)66(55,6)7)62(63)51-32-30-48(45-24-15-10-16-25-45)39-59(51)69(67)49-27-19-26-46(37-49)43-20-11-8-12-21-43/h8-33,36-41H,34-35H2,1-7H3
• InChIKey: JYNDKWFZNYDWOW-UHFFFAOYSA-N
• XLogP: 16.36
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.01
LogP ≤ 5	16.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20,20-dimethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5,12-diphenyl-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaene?

The IUPAC name of 20,20-dimethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5,12-diphenyl-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaene (CID 174127878) is 20,20-dimethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5,12-diphenyl-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaene.

What is the SMILES notation for 20,20-dimethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5,12-diphenyl-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaene?

The canonical SMILES for 20,20-dimethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5,12-diphenyl-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaene is Cc1cc2c(cc1N1c3ccc(-c4ccccc4)cc3B3c4c1cc1c(c4-c4ccc(-c5ccccc5)cc4N3c3cccc(-c4ccccc4)c3)-c3ccccc3C1(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 20,20-dimethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5,12-diphenyl-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaene?

The InChIKey is JYNDKWFZNYDWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H57BN2/c1-42-36-53-54(65(4,5)35-34-64(53,2)3)40-58(42)68-57-33-31-47(44-22-13-9-14-23-44)38-56(57)67-63-60(68)41-55-61(50-28-17-18-29-52(50)66(55,6)7)62(63)51-32-30-48(45-24-15-10-16-25-45)39-59(51)69(67)49-27-19-26-46(37-49)43-20-11-8-12-21-43/h8-33,36-41H,34-35H2,1-7H3.

What are the key properties of 20,20-dimethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5,12-diphenyl-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaene?

20,20-dimethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5,12-diphenyl-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaene has a molecular weight of 889.01 g/mol, XLogP of 16.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 20,20-dimethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5,12-diphenyl-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaene is sourced from PubChem (CID 174127878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).