3-[19-(3,5-diphenylphenyl)-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile

About 3-[19-(3,5-diphenylphenyl)-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile

3-[19-(3,5-diphenylphenyl)-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile (PubChem CID 171739828) has the molecular formula C62H40BN3 and a molecular weight of 837.84 g/mol. Its IUPAC name is 3-[19-(3,5-diphenylphenyl)-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile.

Molecular Properties

Compound Name	3-[19-(3,5-diphenylphenyl)-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile
PubChem CID	171739828
Molecular Formula	C62H40BN3
Molecular Weight	837.84 g/mol
Exact Mass	837.33
IUPAC Name	3-[19-(3,5-diphenylphenyl)-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile
SMILES	Cc1c(-c2cccc(C#N)c2)cc2c3c1-c1cc(-c4ccccc4)cc4c5cc(-c6ccccc6)ccc5n(c14)B3c1ccccc1N2c1cc(-c2ccccc2)cc(-c2ccccc2)c1
InChI	InChI=1S/C62H40BN3/c1-40-52(47-26-16-17-41(31-47)39-64)38-59-61-60(40)55-37-50(45-24-12-5-13-25-45)36-54-53-35-46(42-18-6-2-7-19-42)29-30-57(53)66(62(54)55)63(61)56-27-14-15-28-58(56)65(59)51-33-48(43-20-8-3-9-21-43)32-49(34-51)44-22-10-4-11-23-44/h2-38H,1H3
InChIKey	OIKQPAKPCZILJW-UHFFFAOYSA-N
XLogP	14.73
TPSA	31.96 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	6
Heavy Atoms	66
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.84
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[19-(3,5-diphenylphenyl)-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile?

The IUPAC name of 3-[19-(3,5-diphenylphenyl)-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile (CID 171739828) is 3-[19-(3,5-diphenylphenyl)-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile.

What is the SMILES notation for 3-[19-(3,5-diphenylphenyl)-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile?

The canonical SMILES for 3-[19-(3,5-diphenylphenyl)-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile is Cc1c(-c2cccc(C#N)c2)cc2c3c1-c1cc(-c4ccccc4)cc4c5cc(-c6ccccc6)ccc5n(c14)B3c1ccccc1N2c1cc(-c2ccccc2)cc(-c2ccccc2)c1.

What is the InChIKey of 3-[19-(3,5-diphenylphenyl)-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile?

The InChIKey is OIKQPAKPCZILJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40BN3/c1-40-52(47-26-16-17-41(31-47)39-64)38-59-61-60(40)55-37-50(45-24-12-5-13-25-45)36-54-53-35-46(42-18-6-2-7-19-42)29-30-57(53)66(62(54)55)63(61)56-27-14-15-28-58(56)65(59)51-33-48(43-20-8-3-9-21-43)32-49(34-51)44-22-10-4-11-23-44/h2-38H,1H3.

What are the key properties of 3-[19-(3,5-diphenylphenyl)-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile?

3-[19-(3,5-diphenylphenyl)-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile has a molecular weight of 837.84 g/mol, XLogP of 14.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[19-(3,5-diphenylphenyl)-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile is sourced from PubChem (CID 171739828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).