16-(3,5-diphenylphenyl)-2,18-dimethyl-4-[3-methyl-4-(2-methylphenyl)naphthalen-2-yl]-12-oxa-16-aza-2-boraheptacyclo[15.12.0.03,15.05,13.06,11.019,28.021,26]nonacosa-1(29),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene

C64H46BNO — CID 156896468

About 16-(3,5-diphenylphenyl)-2,18-dimethyl-4-[3-methyl-4-(2-methylphenyl)naphthalen-2-yl]-12-oxa-16-aza-2-boraheptacyclo[15.12.0.03,15.05,13.06,11.019,28.021,26]nonacosa-1(29),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene

16-(3,5-diphenylphenyl)-2,18-dimethyl-4-[3-methyl-4-(2-methylphenyl)naphthalen-2-yl]-12-oxa-16-aza-2-boraheptacyclo[15.12.0.03,15.05,13.06,11.019,28.021,26]nonacosa-1(29),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene (PubChem CID 156896468) has the molecular formula C64H46BNO and a molecular weight of 855.89 g/mol. Its IUPAC name is 16-(3,5-diphenylphenyl)-2,18-dimethyl-4-[3-methyl-4-(2-methylphenyl)naphthalen-2-yl]-12-oxa-16-aza-2-boraheptacyclo[15.12.0.03,15.05,13.06,11.019,28.021,26]nonacosa-1(29),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 16-(3,5-diphenylphenyl)-2,18-dimethyl-4-[3-methyl-4-(2-methylphenyl)naphthalen-2-yl]-12-oxa-16-aza-2-boraheptacyclo[15.12.0.03,15.05,13.06,11.019,28.021,26]nonacosa-1(29),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene
• PubChem CID: 156896468
• Molecular Formula: C64H46BNO
• Molecular Weight: 855.89 g/mol
• Exact Mass: 855.37
• IUPAC Name: 16-(3,5-diphenylphenyl)-2,18-dimethyl-4-[3-methyl-4-(2-methylphenyl)naphthalen-2-yl]-12-oxa-16-aza-2-boraheptacyclo[15.12.0.03,15.05,13.06,11.019,28.021,26]nonacosa-1(29),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene
• SMILES: CB1c2cc3cc4ccccc4cc3c(C)c2N(c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2cc3oc4ccccc4c3c(-c3cc4ccccc4c(-c4ccccc4C)c3C)c21
• InChI: InChI=1S/C64H46BNO/c1-39-19-11-15-27-51(39)60-40(2)55(36-46-26-14-16-28-52(46)60)62-61-53-29-17-18-30-58(53)67-59(61)38-57-63(62)65(4)56-37-49-31-44-24-12-13-25-45(44)35-54(49)41(3)64(56)66(57)50-33-47(42-20-7-5-8-21-42)32-48(34-50)43-22-9-6-10-23-43/h5-38H,1-4H3
• InChIKey: FZOWAMQSSMVKHN-UHFFFAOYSA-N
• XLogP: 16.66
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.89
LogP ≤ 5	16.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-(3,5-diphenylphenyl)-2,18-dimethyl-4-[3-methyl-4-(2-methylphenyl)naphthalen-2-yl]-12-oxa-16-aza-2-boraheptacyclo[15.12.0.03,15.05,13.06,11.019,28.021,26]nonacosa-1(29),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene?

The IUPAC name of 16-(3,5-diphenylphenyl)-2,18-dimethyl-4-[3-methyl-4-(2-methylphenyl)naphthalen-2-yl]-12-oxa-16-aza-2-boraheptacyclo[15.12.0.03,15.05,13.06,11.019,28.021,26]nonacosa-1(29),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene (CID 156896468) is 16-(3,5-diphenylphenyl)-2,18-dimethyl-4-[3-methyl-4-(2-methylphenyl)naphthalen-2-yl]-12-oxa-16-aza-2-boraheptacyclo[15.12.0.03,15.05,13.06,11.019,28.021,26]nonacosa-1(29),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene.

What is the SMILES notation for 16-(3,5-diphenylphenyl)-2,18-dimethyl-4-[3-methyl-4-(2-methylphenyl)naphthalen-2-yl]-12-oxa-16-aza-2-boraheptacyclo[15.12.0.03,15.05,13.06,11.019,28.021,26]nonacosa-1(29),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene?

The canonical SMILES for 16-(3,5-diphenylphenyl)-2,18-dimethyl-4-[3-methyl-4-(2-methylphenyl)naphthalen-2-yl]-12-oxa-16-aza-2-boraheptacyclo[15.12.0.03,15.05,13.06,11.019,28.021,26]nonacosa-1(29),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene is CB1c2cc3cc4ccccc4cc3c(C)c2N(c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2cc3oc4ccccc4c3c(-c3cc4ccccc4c(-c4ccccc4C)c3C)c21.

What is the InChIKey of 16-(3,5-diphenylphenyl)-2,18-dimethyl-4-[3-methyl-4-(2-methylphenyl)naphthalen-2-yl]-12-oxa-16-aza-2-boraheptacyclo[15.12.0.03,15.05,13.06,11.019,28.021,26]nonacosa-1(29),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene?

The InChIKey is FZOWAMQSSMVKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H46BNO/c1-39-19-11-15-27-51(39)60-40(2)55(36-46-26-14-16-28-52(46)60)62-61-53-29-17-18-30-58(53)67-59(61)38-57-63(62)65(4)56-37-49-31-44-24-12-13-25-45(44)35-54(49)41(3)64(56)66(57)50-33-47(42-20-7-5-8-21-42)32-48(34-50)43-22-9-6-10-23-43/h5-38H,1-4H3.

What are the key properties of 16-(3,5-diphenylphenyl)-2,18-dimethyl-4-[3-methyl-4-(2-methylphenyl)naphthalen-2-yl]-12-oxa-16-aza-2-boraheptacyclo[15.12.0.03,15.05,13.06,11.019,28.021,26]nonacosa-1(29),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene?

16-(3,5-diphenylphenyl)-2,18-dimethyl-4-[3-methyl-4-(2-methylphenyl)naphthalen-2-yl]-12-oxa-16-aza-2-boraheptacyclo[15.12.0.03,15.05,13.06,11.019,28.021,26]nonacosa-1(29),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene has a molecular weight of 855.89 g/mol, XLogP of 16.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(3,5-diphenylphenyl)-2,18-dimethyl-4-[3-methyl-4-(2-methylphenyl)naphthalen-2-yl]-12-oxa-16-aza-2-boraheptacyclo[15.12.0.03,15.05,13.06,11.019,28.021,26]nonacosa-1(29),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 156896468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).