14-[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-4,20-ditert-butyl-8-(4-tert-butylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene

About 14-[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-4,20-ditert-butyl-8-(4-tert-butylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene

14-[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-4,20-ditert-butyl-8-(4-tert-butylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene (PubChem CID 171605621) has the molecular formula C54H53BN2OS and a molecular weight of 788.91 g/mol. Its IUPAC name is 14-[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-4,20-ditert-butyl-8-(4-tert-butylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene.

Molecular Properties

Compound Name	14-[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-4,20-ditert-butyl-8-(4-tert-butylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
PubChem CID	171605621
Molecular Formula	C54H53BN2OS
Molecular Weight	788.91 g/mol
Exact Mass	788.40
IUPAC Name	14-[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-4,20-ditert-butyl-8-(4-tert-butylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
SMILES	Cc1cc(-c2csc3ccccc23)cc(C)c1N1c2cccc3c2B(c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)c2c1oc1ccc(C(C)(C)C)cc21
InChI	InChI=1S/C54H53BN2OS/c1-32-27-34(41-31-59-47-18-13-12-15-39(41)47)28-33(2)50(32)57-45-17-14-16-44-49(45)55(48-40-29-36(53(6,7)8)22-26-46(40)58-51(48)57)42-30-37(54(9,10)11)21-25-43(42)56(44)38-23-19-35(20-24-38)52(3,4)5/h12-31H,1-11H3
InChIKey	MYDRYIIALVLNSZ-UHFFFAOYSA-N
XLogP	13.91
TPSA	19.62 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.91
LogP ≤ 5	13.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 14-[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-4,20-ditert-butyl-8-(4-tert-butylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

The IUPAC name of 14-[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-4,20-ditert-butyl-8-(4-tert-butylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene (CID 171605621) is 14-[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-4,20-ditert-butyl-8-(4-tert-butylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene.

What is the SMILES notation for 14-[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-4,20-ditert-butyl-8-(4-tert-butylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

The canonical SMILES for 14-[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-4,20-ditert-butyl-8-(4-tert-butylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene is Cc1cc(-c2csc3ccccc23)cc(C)c1N1c2cccc3c2B(c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)c2c1oc1ccc(C(C)(C)C)cc21.

What is the InChIKey of 14-[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-4,20-ditert-butyl-8-(4-tert-butylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

The InChIKey is MYDRYIIALVLNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H53BN2OS/c1-32-27-34(41-31-59-47-18-13-12-15-39(41)47)28-33(2)50(32)57-45-17-14-16-44-49(45)55(48-40-29-36(53(6,7)8)22-26-46(40)58-51(48)57)42-30-37(54(9,10)11)21-25-43(42)56(44)38-23-19-35(20-24-38)52(3,4)5/h12-31H,1-11H3.

What are the key properties of 14-[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-4,20-ditert-butyl-8-(4-tert-butylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

14-[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-4,20-ditert-butyl-8-(4-tert-butylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene has a molecular weight of 788.91 g/mol, XLogP of 13.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-4,20-ditert-butyl-8-(4-tert-butylphenyl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene is sourced from PubChem (CID 171605621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).