3-hydroxy-2-(3-phenanthren-9-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenanthren-9-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

C52H32B2N4O2 — CID 174085703

IUPAC3-hydroxy-2-(3-phenanthren-9-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenanthren-9-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
SMILESO=C1C(c2ccc3cccc4c3c2NB(c2cc3ccccc3c3ccccc23)N4)=C(O)C1=c1ccc2cccc3c2c1=NB(c1cc2ccccc2c2ccccc12)N3
InChIInChI=1S/C52H32B2N4O2/c59-51-47(39-25-23-29-13-9-21-43-45(29)49(39)57-53(55-43)41-27-31-11-1-3-15-33(31)35-17-5-7-19-37(35)41)52(60)48(51)40-26-24-30-14-10-22-44-46(30)50(40)58-54(56-44)42-28-32-12-2-4-16-34(32)36-18-6-8-20-38(36)42/h1-28,55-57,59H
InChIKeyWQEADLIABVRFMW-UHFFFAOYSA-N
MW766.48 g/mol
LogP8.98
Rot. Bonds3

About 3-hydroxy-2-(3-phenanthren-9-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenanthren-9-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-(3-phenanthren-9-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenanthren-9-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 174085703) has the molecular formula C52H32B2N4O2 and a molecular weight of 766.48 g/mol. Its IUPAC name is 3-hydroxy-2-(3-phenanthren-9-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenanthren-9-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-(3-phenanthren-9-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenanthren-9-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 CID174085703
Molecular FormulaC52H32B2N4O2
Molecular Weight766.48 g/mol
Exact Mass766.27
IUPAC Name3-hydroxy-2-(3-phenanthren-9-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenanthren-9-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
SMILESO=C1C(c2ccc3cccc4c3c2NB(c2cc3ccccc3c3ccccc23)N4)=C(O)C1=c1ccc2cccc3c2c1=NB(c1cc2ccccc2c2ccccc12)N3
InChIInChI=1S/C52H32B2N4O2/c59-51-47(39-25-23-29-13-9-21-43-45(29)49(39)57-53(55-43)41-27-31-11-1-3-15-33(31)35-17-5-7-19-37(35)41)52(60)48(51)40-26-24-30-14-10-22-44-46(30)50(40)58-54(56-44)42-28-32-12-2-4-16-34(32)36-18-6-8-20-38(36)42/h1-28,55-57,59H
InChIKeyWQEADLIABVRFMW-UHFFFAOYSA-N
XLogP8.98
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.48
LogP ≤ 58.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-hydroxy-2-(3-phenanthren-9-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenanthren-9-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 with MolForge

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Related Compounds

(4Z)-3-hydroxy-2-(3-phenyl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenyl-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 140837673
(4E)-3-hydroxy-2-[3-(4-hydroxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-hydroxyphenyl)-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 166039670
(4Z)-3-hydroxy-2-(3-nonadecan-10-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-nonadecan-10-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 140837683
(4Z)-2-[3-(4-hydroxyphenyl)-2,4-diaza-3-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-3-oxo-4-(3-phenyl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobuten-1-olate
CID 166039683
3-hydroxy-2-(3-phenyl-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenyl-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobut-2-en-1-one
CID 157390498
(4Z)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,4'-thiane]-4-yl-4-spiro[1H-perimidine-2,4'-thiane]-4-ylidenecyclobut-2-en-1-one
CID 155277459
3-hydroxy-2-(1',1',5',5'-tetramethylspiro[1,3-dihydroperimidine-2,3'-cyclohexane]-4-yl)-4-(1',1',5',5'-tetramethylspiro[1H-perimidine-2,3'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;methane
CID 158562210
(4Z)-2-(3',5'-difluorospiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-difluorospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one
CID 157256714
(4E)-3-hydroxy-2-[3'-methyl-5'-(trifluoromethyl)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[3'-methyl-5'-(trifluoromethyl)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one
CID 159771736
(4Z)-4-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(9Z)-9-[3-[(9Z)-9-[3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-3-hydroxycyclobut-2-en-1-one
CID 171731385
4-[4-(2-hydroxy-4-oxo-3-spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-ylcyclobut-2-en-1-ylidene)spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxybutane-1-sulfonic acid
CID 158030054
5-[4-[(3E)-3-[2'-(4-carboxybutoxy)spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxypentanoic acid
CID 155639669

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(3-phenanthren-9-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenanthren-9-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-(3-phenanthren-9-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenanthren-9-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 174085703) is 3-hydroxy-2-(3-phenanthren-9-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenanthren-9-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-(3-phenanthren-9-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenanthren-9-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-(3-phenanthren-9-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenanthren-9-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 O=C1C(c2ccc3cccc4c3c2NB(c2cc3ccccc3c3ccccc23)N4)=C(O)C1=c1ccc2cccc3c2c1=NB(c1cc2ccccc2c2ccccc12)N3.
What is the InChIKey of 3-hydroxy-2-(3-phenanthren-9-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenanthren-9-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 WQEADLIABVRFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32B2N4O2/c59-51-47(39-25-23-29-13-9-21-43-45(29)49(39)57-53(55-43)41-27-31-11-1-3-15-33(31)35-17-5-7-19-37(35)41)52(60)48(51)40-26-24-30-14-10-22-44-46(30)50(40)58-54(56-44)42-28-32-12-2-4-16-34(32)36-18-6-8-20-38(36)42/h1-28,55-57,59H.
What are the key properties of 3-hydroxy-2-(3-phenanthren-9-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenanthren-9-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-(3-phenanthren-9-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenanthren-9-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 766.48 g/mol, XLogP of 8.98, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(3-phenanthren-9-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenanthren-9-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 174085703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).