4,18-dimethyl-14-(4-methylphenyl)-8-(4-triphenylen-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene

About 4,18-dimethyl-14-(4-methylphenyl)-8-(4-triphenylen-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene

4,18-dimethyl-14-(4-methylphenyl)-8-(4-triphenylen-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene (PubChem CID 171740527) has the molecular formula C53H37BN2S and a molecular weight of 744.77 g/mol. Its IUPAC name is 4,18-dimethyl-14-(4-methylphenyl)-8-(4-triphenylen-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene.

Molecular Properties

Compound Name	4,18-dimethyl-14-(4-methylphenyl)-8-(4-triphenylen-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
PubChem CID	171740527
Molecular Formula	C53H37BN2S
Molecular Weight	744.77 g/mol
Exact Mass	744.28
IUPAC Name	4,18-dimethyl-14-(4-methylphenyl)-8-(4-triphenylen-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
SMILES	Cc1ccc(N2c3cccc4c3B(c3cc(C)ccc3N4c3ccc(-c4cccc5c6ccccc6c6ccccc6c45)cc3)c3sc4ccc(C)cc4c32)cc1
InChI	InChI=1S/C53H37BN2S/c1-32-18-24-37(25-19-32)56-48-17-9-16-47-51(48)54(53-52(56)44-30-33(2)21-29-49(44)57-53)45-31-34(3)20-28-46(45)55(47)36-26-22-35(23-27-36)38-14-8-15-43-41-11-5-4-10-39(41)40-12-6-7-13-42(40)50(38)43/h4-31H,1-3H3
InChIKey	DSBPCLYQRCDYLK-UHFFFAOYSA-N
XLogP	13.04
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	3
Heavy Atoms	57
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.77
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4,18-dimethyl-14-(4-methylphenyl)-8-(4-triphenylen-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The IUPAC name of 4,18-dimethyl-14-(4-methylphenyl)-8-(4-triphenylen-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene (CID 171740527) is 4,18-dimethyl-14-(4-methylphenyl)-8-(4-triphenylen-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene.

What is the SMILES notation for 4,18-dimethyl-14-(4-methylphenyl)-8-(4-triphenylen-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The canonical SMILES for 4,18-dimethyl-14-(4-methylphenyl)-8-(4-triphenylen-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene is Cc1ccc(N2c3cccc4c3B(c3cc(C)ccc3N4c3ccc(-c4cccc5c6ccccc6c6ccccc6c45)cc3)c3sc4ccc(C)cc4c32)cc1.

What is the InChIKey of 4,18-dimethyl-14-(4-methylphenyl)-8-(4-triphenylen-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The InChIKey is DSBPCLYQRCDYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H37BN2S/c1-32-18-24-37(25-19-32)56-48-17-9-16-47-51(48)54(53-52(56)44-30-33(2)21-29-49(44)57-53)45-31-34(3)20-28-46(45)55(47)36-26-22-35(23-27-36)38-14-8-15-43-41-11-5-4-10-39(41)40-12-6-7-13-42(40)50(38)43/h4-31H,1-3H3.

What are the key properties of 4,18-dimethyl-14-(4-methylphenyl)-8-(4-triphenylen-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

4,18-dimethyl-14-(4-methylphenyl)-8-(4-triphenylen-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene has a molecular weight of 744.77 g/mol, XLogP of 13.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-dimethyl-14-(4-methylphenyl)-8-(4-triphenylen-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene is sourced from PubChem (CID 171740527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).