3-hydroxy-2-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobut-2-en-1-one

C46H32B2N4O2 — CID 160538052

IUPAC3-hydroxy-2-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobut-2-en-1-one
SMILESCN1B(c2cccc3ccccc23)Nc2c(C3=C(O)C(=c4ccc5cccc6c5c4=NB(c4cccc5ccccc45)N6C)C3=O)ccc3cccc1c23
InChIInChI=1S/C46H32B2N4O2/c1-51-37-21-9-15-29-23-25-33(43(39(29)37)49-47(51)35-19-7-13-27-11-3-5-17-31(27)35)41-45(53)42(46(41)54)34-26-24-30-16-10-22-38-40(30)44(34)50-48(52(38)2)36-20-8-14-28-12-4-6-18-32(28)36/h3-26,49,53H,1-2H3
InChIKeyAKKXIDXTVGQMGP-UHFFFAOYSA-N
MW694.41 g/mol
LogP6.72
Rot. Bonds3

About 3-hydroxy-2-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobut-2-en-1-one

3-hydroxy-2-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobut-2-en-1-one (PubChem CID 160538052) has the molecular formula C46H32B2N4O2 and a molecular weight of 694.41 g/mol. Its IUPAC name is 3-hydroxy-2-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobut-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobut-2-en-1-one
PubChem CID160538052
Molecular FormulaC46H32B2N4O2
Molecular Weight694.41 g/mol
Exact Mass694.27
IUPAC Name3-hydroxy-2-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobut-2-en-1-one
SMILESCN1B(c2cccc3ccccc23)Nc2c(C3=C(O)C(=c4ccc5cccc6c5c4=NB(c4cccc5ccccc45)N6C)C3=O)ccc3cccc1c23
InChIInChI=1S/C46H32B2N4O2/c1-51-37-21-9-15-29-23-25-33(43(39(29)37)49-47(51)35-19-7-13-27-11-3-5-17-31(27)35)41-45(53)42(46(41)54)34-26-24-30-16-10-22-38-40(30)44(34)50-48(52(38)2)36-20-8-14-28-12-4-6-18-32(28)36/h3-26,49,53H,1-2H3
InChIKeyAKKXIDXTVGQMGP-UHFFFAOYSA-N
XLogP6.72
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.41
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobut-2-en-1-one?
The IUPAC name of 3-hydroxy-2-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobut-2-en-1-one (CID 160538052) is 3-hydroxy-2-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobut-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobut-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobut-2-en-1-one is CN1B(c2cccc3ccccc23)Nc2c(C3=C(O)C(=c4ccc5cccc6c5c4=NB(c4cccc5ccccc45)N6C)C3=O)ccc3cccc1c23.
What is the InChIKey of 3-hydroxy-2-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobut-2-en-1-one?
The InChIKey is AKKXIDXTVGQMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32B2N4O2/c1-51-37-21-9-15-29-23-25-33(43(39(29)37)49-47(51)35-19-7-13-27-11-3-5-17-31(27)35)41-45(53)42(46(41)54)34-26-24-30-16-10-22-38-40(30)44(34)50-48(52(38)2)36-20-8-14-28-12-4-6-18-32(28)36/h3-26,49,53H,1-2H3.
What are the key properties of 3-hydroxy-2-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobut-2-en-1-one?
3-hydroxy-2-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobut-2-en-1-one has a molecular weight of 694.41 g/mol, XLogP of 6.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobut-2-en-1-one is sourced from PubChem (CID 160538052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).