5-N-dibenzothiophen-2-yl-17-N,17-N,14-triphenyl-5-N-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine

About 5-N-dibenzothiophen-2-yl-17-N,17-N,14-triphenyl-5-N-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine

5-N-dibenzothiophen-2-yl-17-N,17-N,14-triphenyl-5-N-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine (PubChem CID 140856036) has the molecular formula C60H40BN3OS and a molecular weight of 861.88 g/mol. Its IUPAC name is 5-N-dibenzothiophen-2-yl-17-N,17-N,14-triphenyl-5-N-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine.

Molecular Properties

Compound Name	5-N-dibenzothiophen-2-yl-17-N,17-N,14-triphenyl-5-N-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine
PubChem CID	140856036
Molecular Formula	C60H40BN3OS
Molecular Weight	861.88 g/mol
Exact Mass	861.30
IUPAC Name	5-N-dibenzothiophen-2-yl-17-N,17-N,14-triphenyl-5-N-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine
SMILES	c1ccc(-c2ccc(N(c3ccc4c(c3)Oc3cccc5c3B4c3ccc(N(c4ccccc4)c4ccccc4)cc3N5c3ccccc3)c3ccc4sc5ccccc5c4c3)cc2)cc1
InChI	InChI=1S/C60H40BN3OS/c1-5-16-41(17-6-1)42-28-30-46(31-29-42)63(47-34-37-59-51(38-47)50-24-13-14-27-58(50)66-59)49-33-36-53-57(40-49)65-56-26-15-25-54-60(56)61(53)52-35-32-48(39-55(52)64(54)45-22-11-4-12-23-45)62(43-18-7-2-8-19-43)44-20-9-3-10-21-44/h1-40H
InChIKey	UHIQBHXKWJQODT-UHFFFAOYSA-N
XLogP	15.07
TPSA	18.95 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	66
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.88
LogP ≤ 5	15.07
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 5-N-dibenzothiophen-2-yl-17-N,17-N,14-triphenyl-5-N-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine?

The IUPAC name of 5-N-dibenzothiophen-2-yl-17-N,17-N,14-triphenyl-5-N-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine (CID 140856036) is 5-N-dibenzothiophen-2-yl-17-N,17-N,14-triphenyl-5-N-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine.

What is the SMILES notation for 5-N-dibenzothiophen-2-yl-17-N,17-N,14-triphenyl-5-N-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine?

The canonical SMILES for 5-N-dibenzothiophen-2-yl-17-N,17-N,14-triphenyl-5-N-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine is c1ccc(-c2ccc(N(c3ccc4c(c3)Oc3cccc5c3B4c3ccc(N(c4ccccc4)c4ccccc4)cc3N5c3ccccc3)c3ccc4sc5ccccc5c4c3)cc2)cc1.

What is the InChIKey of 5-N-dibenzothiophen-2-yl-17-N,17-N,14-triphenyl-5-N-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine?

The InChIKey is UHIQBHXKWJQODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40BN3OS/c1-5-16-41(17-6-1)42-28-30-46(31-29-42)63(47-34-37-59-51(38-47)50-24-13-14-27-58(50)66-59)49-33-36-53-57(40-49)65-56-26-15-25-54-60(56)61(53)52-35-32-48(39-55(52)64(54)45-22-11-4-12-23-45)62(43-18-7-2-8-19-43)44-20-9-3-10-21-44/h1-40H.

What are the key properties of 5-N-dibenzothiophen-2-yl-17-N,17-N,14-triphenyl-5-N-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine?

5-N-dibenzothiophen-2-yl-17-N,17-N,14-triphenyl-5-N-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine has a molecular weight of 861.88 g/mol, XLogP of 15.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-dibenzothiophen-2-yl-17-N,17-N,14-triphenyl-5-N-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine is sourced from PubChem (CID 140856036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).