19-(3,5-diphenylphenyl)-16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20,22,24-dodecaene

About 19-(3,5-diphenylphenyl)-16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20,22,24-dodecaene

19-(3,5-diphenylphenyl)-16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20,22,24-dodecaene (PubChem CID 171739835) has the molecular formula C69H44BN5 and a molecular weight of 953.96 g/mol. Its IUPAC name is 19-(3,5-diphenylphenyl)-16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20,22,24-dodecaene.

Molecular Properties

Compound Name	19-(3,5-diphenylphenyl)-16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20,22,24-dodecaene
PubChem CID	171739835
Molecular Formula	C69H44BN5
Molecular Weight	953.96 g/mol
Exact Mass	953.37
IUPAC Name	19-(3,5-diphenylphenyl)-16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20,22,24-dodecaene
SMILES	c1ccc(-c2cc(-c3ccccc3)cc(N3c4ccccc4B4c5c3cc(-c3ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc3)c(-c3ccccc3)c5-c3cccc5c6ccccc6n4c35)c2)cc1
InChI	InChI=1S/C69H44BN5/c1-6-21-45(22-7-1)52-41-53(46-23-8-2-9-24-46)43-54(42-52)74-61-36-19-17-34-59(61)70-65-62(74)44-58(63(48-25-10-3-11-26-48)64(65)57-33-20-32-56-55-31-16-18-35-60(55)75(70)66(56)57)47-37-39-51(40-38-47)69-72-67(49-27-12-4-13-28-49)71-68(73-69)50-29-14-5-15-30-50/h1-44H
InChIKey	XXOWQLFXNCHXRH-UHFFFAOYSA-N
XLogP	16.07
TPSA	46.84 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	75
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.96
LogP ≤ 5	16.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 19-(3,5-diphenylphenyl)-16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20,22,24-dodecaene?

The IUPAC name of 19-(3,5-diphenylphenyl)-16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20,22,24-dodecaene (CID 171739835) is 19-(3,5-diphenylphenyl)-16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20,22,24-dodecaene.

What is the SMILES notation for 19-(3,5-diphenylphenyl)-16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20,22,24-dodecaene?

The canonical SMILES for 19-(3,5-diphenylphenyl)-16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20,22,24-dodecaene is c1ccc(-c2cc(-c3ccccc3)cc(N3c4ccccc4B4c5c3cc(-c3ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc3)c(-c3ccccc3)c5-c3cccc5c6ccccc6n4c35)c2)cc1.

What is the InChIKey of 19-(3,5-diphenylphenyl)-16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20,22,24-dodecaene?

The InChIKey is XXOWQLFXNCHXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H44BN5/c1-6-21-45(22-7-1)52-41-53(46-23-8-2-9-24-46)43-54(42-52)74-61-36-19-17-34-59(61)70-65-62(74)44-58(63(48-25-10-3-11-26-48)64(65)57-33-20-32-56-55-31-16-18-35-60(55)75(70)66(56)57)47-37-39-51(40-38-47)69-72-67(49-27-12-4-13-28-49)71-68(73-69)50-29-14-5-15-30-50/h1-44H.

What are the key properties of 19-(3,5-diphenylphenyl)-16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20,22,24-dodecaene?

19-(3,5-diphenylphenyl)-16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20,22,24-dodecaene has a molecular weight of 953.96 g/mol, XLogP of 16.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(3,5-diphenylphenyl)-16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20,22,24-dodecaene is sourced from PubChem (CID 171739835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).