8-dibenzofuran-4-yl-14-naphthalen-2-yl-N,N-diphenyl-11-(trimethyl-λ4-sulfanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaen-5-amine

About 8-dibenzofuran-4-yl-14-naphthalen-2-yl-N,N-diphenyl-11-(trimethyl-λ4-sulfanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaen-5-amine

8-dibenzofuran-4-yl-14-naphthalen-2-yl-N,N-diphenyl-11-(trimethyl-λ4-sulfanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaen-5-amine (PubChem CID 174149765) has the molecular formula C57H42BN3OS2 and a molecular weight of 859.93 g/mol. Its IUPAC name is 8-dibenzofuran-4-yl-14-naphthalen-2-yl-N,N-diphenyl-11-(trimethyl-λ4-sulfanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaen-5-amine.

Molecular Properties

Compound Name	8-dibenzofuran-4-yl-14-naphthalen-2-yl-N,N-diphenyl-11-(trimethyl-λ4-sulfanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaen-5-amine
PubChem CID	174149765
Molecular Formula	C57H42BN3OS2
Molecular Weight	859.93 g/mol
Exact Mass	859.29
IUPAC Name	8-dibenzofuran-4-yl-14-naphthalen-2-yl-N,N-diphenyl-11-(trimethyl-λ4-sulfanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaen-5-amine
SMILES	CS(C)(C)c1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1sc3ccccc3c1N2c1ccc2ccccc2c1
InChI	InChI=1S/C57H42BN3OS2/c1-64(2,3)43-35-50-54-51(36-43)61(48-26-16-25-45-44-23-12-14-27-52(44)62-56(45)48)49-34-42(59(39-19-6-4-7-20-39)40-21-8-5-9-22-40)31-32-47(49)58(54)57-55(46-24-13-15-28-53(46)63-57)60(50)41-30-29-37-17-10-11-18-38(37)33-41/h4-36H,1-3H3
InChIKey	FISHNMDSFNJXSJ-UHFFFAOYSA-N
XLogP	14.56
TPSA	22.86 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	64
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.93
LogP ≤ 5	14.56
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 8-dibenzofuran-4-yl-14-naphthalen-2-yl-N,N-diphenyl-11-(trimethyl-λ4-sulfanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaen-5-amine?

The IUPAC name of 8-dibenzofuran-4-yl-14-naphthalen-2-yl-N,N-diphenyl-11-(trimethyl-λ4-sulfanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaen-5-amine (CID 174149765) is 8-dibenzofuran-4-yl-14-naphthalen-2-yl-N,N-diphenyl-11-(trimethyl-λ4-sulfanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaen-5-amine.

What is the SMILES notation for 8-dibenzofuran-4-yl-14-naphthalen-2-yl-N,N-diphenyl-11-(trimethyl-λ4-sulfanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaen-5-amine?

The canonical SMILES for 8-dibenzofuran-4-yl-14-naphthalen-2-yl-N,N-diphenyl-11-(trimethyl-λ4-sulfanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaen-5-amine is CS(C)(C)c1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1sc3ccccc3c1N2c1ccc2ccccc2c1.

What is the InChIKey of 8-dibenzofuran-4-yl-14-naphthalen-2-yl-N,N-diphenyl-11-(trimethyl-λ4-sulfanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaen-5-amine?

The InChIKey is FISHNMDSFNJXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42BN3OS2/c1-64(2,3)43-35-50-54-51(36-43)61(48-26-16-25-45-44-23-12-14-27-52(44)62-56(45)48)49-34-42(59(39-19-6-4-7-20-39)40-21-8-5-9-22-40)31-32-47(49)58(54)57-55(46-24-13-15-28-53(46)63-57)60(50)41-30-29-37-17-10-11-18-38(37)33-41/h4-36H,1-3H3.

What are the key properties of 8-dibenzofuran-4-yl-14-naphthalen-2-yl-N,N-diphenyl-11-(trimethyl-λ4-sulfanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaen-5-amine?

8-dibenzofuran-4-yl-14-naphthalen-2-yl-N,N-diphenyl-11-(trimethyl-λ4-sulfanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaen-5-amine has a molecular weight of 859.93 g/mol, XLogP of 14.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-dibenzofuran-4-yl-14-naphthalen-2-yl-N,N-diphenyl-11-(trimethyl-λ4-sulfanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16,18,20-decaen-5-amine is sourced from PubChem (CID 174149765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).