4-[3-(2,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinan-1-yl)phenyl]spiro[10H-acridine-9,9'-xanthene]

C61H45B3N4O — CID 140961135

IUPAC4-[3-(2,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinan-1-yl)phenyl]spiro[10H-acridine-9,9'-xanthene]
SMILESc1ccc(B2N(c3ccccc3)B(c3ccccc3)N(c3cccc(-c4cccc5c4Nc4ccccc4C54c5ccccc5Oc5ccccc54)c3)B(c3ccccc3)N2c2ccccc2)cc1
InChIInChI=1S/C61H45B3N4O/c1-6-25-46(26-7-1)62-66(49-31-12-4-13-32-49)63(47-27-8-2-9-28-47)68(64(48-29-10-3-11-30-48)67(62)50-33-14-5-15-34-50)51-35-22-24-45(44-51)52-36-23-40-56-60(52)65-57-41-19-16-37-53(57)61(56)54-38-17-20-42-58(54)69-59-43-21-18-39-55(59)61/h1-44,65H
InChIKeyYFRDPEFDVAKNHT-UHFFFAOYSA-N
MW882.49 g/mol
LogP11.92
Rot. Bonds7

About 4-[3-(2,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinan-1-yl)phenyl]spiro[10H-acridine-9,9'-xanthene]

4-[3-(2,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinan-1-yl)phenyl]spiro[10H-acridine-9,9'-xanthene] (PubChem CID 140961135) has the molecular formula C61H45B3N4O and a molecular weight of 882.49 g/mol. Its IUPAC name is 4-[3-(2,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinan-1-yl)phenyl]spiro[10H-acridine-9,9'-xanthene].

Molecular Properties

Compound Name4-[3-(2,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinan-1-yl)phenyl]spiro[10H-acridine-9,9'-xanthene]
PubChem CID140961135
Molecular FormulaC61H45B3N4O
Molecular Weight882.49 g/mol
Exact Mass882.39
IUPAC Name4-[3-(2,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinan-1-yl)phenyl]spiro[10H-acridine-9,9'-xanthene]
SMILESc1ccc(B2N(c3ccccc3)B(c3ccccc3)N(c3cccc(-c4cccc5c4Nc4ccccc4C54c5ccccc5Oc5ccccc54)c3)B(c3ccccc3)N2c2ccccc2)cc1
InChIInChI=1S/C61H45B3N4O/c1-6-25-46(26-7-1)62-66(49-31-12-4-13-32-49)63(47-27-8-2-9-28-47)68(64(48-29-10-3-11-30-48)67(62)50-33-14-5-15-34-50)51-35-22-24-45(44-51)52-36-23-40-56-60(52)65-57-41-19-16-37-53(57)61(56)54-38-17-20-42-58(54)69-59-43-21-18-39-55(59)61/h1-44,65H
InChIKeyYFRDPEFDVAKNHT-UHFFFAOYSA-N
XLogP11.92
TPSA30.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.49
LogP ≤ 511.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-(2,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinan-1-yl)phenyl]spiro[10H-acridine-9,9'-xanthene] with MolForge

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Related Compounds

1-phenyl-10H-phenoxazine;hydrobromide
CID 67531032
1'-(5-bromo-2-chloro-3-spiro[10H-acridine-9,9'-xanthene]-1'-ylphenyl)spiro[10H-acridine-9,9'-xanthene]
CID 171780099
5-[3-(9-phenylcarbazol-3-yl)phenyl]spiro[indeno[2,1-b]carbazole-7,9'-xanthene]
CID 118880607
9-phenyl-4-(3-phenyl-9,9'-spirobi[xanthene]-3'-yl)carbazole
CID 118698161
3,3'-diphenyl-9,9'-spirobi[xanthene]
CID 118698118
2',7'-diphenyl-9,9'-spirobi[xanthene]
CID 118698131
5-[3-(4-phenyl-1,4-dihydroquinazolin-2-yl)phenyl]spiro[indeno[2,1-b]carbazole-7,9'-xanthene]
CID 118880673
3'-[3-(8-phenylnaphthalen-1-yl)phenyl]spiro[fluorene-9,9'-xanthene]
CID 177299104
5-phenyl-10-spiro[fluorene-9,9'-xanthene]-2'-ylbenzo[b]carbazole
CID 170038082
9-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 154624198
2-phenyl-4-(3-phenylphenyl)-6-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
CID 146326904
2,4'-diphenyl-9,9'-spirobi[xanthene];3,4'-diphenyl-9,9'-spirobi[xanthene];4,4'-diphenyl-9,9'-spirobi[xanthene]
CID 161440749

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinan-1-yl)phenyl]spiro[10H-acridine-9,9'-xanthene]?
The IUPAC name of 4-[3-(2,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinan-1-yl)phenyl]spiro[10H-acridine-9,9'-xanthene] (CID 140961135) is 4-[3-(2,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinan-1-yl)phenyl]spiro[10H-acridine-9,9'-xanthene].
What is the SMILES notation for 4-[3-(2,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinan-1-yl)phenyl]spiro[10H-acridine-9,9'-xanthene]?
The canonical SMILES for 4-[3-(2,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinan-1-yl)phenyl]spiro[10H-acridine-9,9'-xanthene] is c1ccc(B2N(c3ccccc3)B(c3ccccc3)N(c3cccc(-c4cccc5c4Nc4ccccc4C54c5ccccc5Oc5ccccc54)c3)B(c3ccccc3)N2c2ccccc2)cc1.
What is the InChIKey of 4-[3-(2,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinan-1-yl)phenyl]spiro[10H-acridine-9,9'-xanthene]?
The InChIKey is YFRDPEFDVAKNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H45B3N4O/c1-6-25-46(26-7-1)62-66(49-31-12-4-13-32-49)63(47-27-8-2-9-28-47)68(64(48-29-10-3-11-30-48)67(62)50-33-14-5-15-34-50)51-35-22-24-45(44-51)52-36-23-40-56-60(52)65-57-41-19-16-37-53(57)61(56)54-38-17-20-42-58(54)69-59-43-21-18-39-55(59)61/h1-44,65H.
What are the key properties of 4-[3-(2,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinan-1-yl)phenyl]spiro[10H-acridine-9,9'-xanthene]?
4-[3-(2,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinan-1-yl)phenyl]spiro[10H-acridine-9,9'-xanthene] has a molecular weight of 882.49 g/mol, XLogP of 11.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinan-1-yl)phenyl]spiro[10H-acridine-9,9'-xanthene] is sourced from PubChem (CID 140961135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).