9,9-diphenyl-10-[2-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yloxy)phenyl]acridine

C49H30BNO4 — CID 169059192

IUPAC9,9-diphenyl-10-[2-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yloxy)phenyl]acridine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3N(c3ccccc3Oc3cc4c5c(c3)Oc3cccc6c3B5c3c(cccc3O4)O6)c3ccccc32)cc1
InChIInChI=1S/C49H30BNO4/c1-3-15-31(16-4-1)49(32-17-5-2-6-18-32)34-19-7-9-21-36(34)51(37-22-10-8-20-35(37)49)38-23-11-12-24-39(38)52-33-29-44-48-45(30-33)55-43-28-14-26-41-47(43)50(48)46-40(53-41)25-13-27-42(46)54-44/h1-30H
InChIKeyQETCEHDOQGHZAG-UHFFFAOYSA-N
MW707.59 g/mol
LogP10.48
Rot. Bonds5

About 9,9-diphenyl-10-[2-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yloxy)phenyl]acridine

9,9-diphenyl-10-[2-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yloxy)phenyl]acridine (PubChem CID 169059192) has the molecular formula C49H30BNO4 and a molecular weight of 707.59 g/mol. Its IUPAC name is 9,9-diphenyl-10-[2-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yloxy)phenyl]acridine.

Molecular Properties

Compound Name9,9-diphenyl-10-[2-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yloxy)phenyl]acridine
PubChem CID169059192
Molecular FormulaC49H30BNO4
Molecular Weight707.59 g/mol
Exact Mass707.23
IUPAC Name9,9-diphenyl-10-[2-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yloxy)phenyl]acridine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3N(c3ccccc3Oc3cc4c5c(c3)Oc3cccc6c3B5c3c(cccc3O4)O6)c3ccccc32)cc1
InChIInChI=1S/C49H30BNO4/c1-3-15-31(16-4-1)49(32-17-5-2-6-18-32)34-19-7-9-21-36(34)51(37-22-10-8-20-35(37)49)38-23-11-12-24-39(38)52-33-29-44-48-45(30-33)55-43-28-14-26-41-47(43)50(48)46-40(53-41)25-13-27-42(46)54-44/h1-30H
InChIKeyQETCEHDOQGHZAG-UHFFFAOYSA-N
XLogP10.48
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.59
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9,9-diphenyl-10-[2-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yloxy)phenyl]acridine with MolForge

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Related Compounds

9,9-diphenyl-10-spiro[8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-22,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2'-ylacridine
CID 176726950
CID 148566155
CID 148566155
10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,9-diphenylacridine
CID 160797935
9-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yloxy)phenyl]-3,6-diphenylcarbazole
CID 169059143
10-[4-(9,9-diphenylacridin-10-yl)phenyl]-9,9-diphenylacridine
CID 59399598
2,6-bis(9,9-diphenylacridin-10-yl)benzonitrile
CID 132850576
12,12,20,20-tetraphenyl-2-(2-phenylphenyl)-16-oxa-2-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene
CID 126612035
2',7'-dimethyl-10-phenyl-10'-(14,14,22,22-tetramethyl-8-oxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-9,9'-spirobi[acridine]
CID 147093105
17-methyl-27,27-diphenyl-9-oxa-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
CID 174017831
10,10,37,37-tetramethyl-27,54-diphenyl-5,32-dioxa-17,27,44,54-tetraza-20,47-diborahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene
CID 140849240
10-[4-[3-[3-[4-(9,9-diphenylacridin-10-yl)phenyl]phenyl]phenyl]phenyl]-9,9-diphenylacridine
CID 59470076
10-[10-(2,6-diphenylphenyl)-3-spiro[acridine-9,9'-fluorene]-10-ylbenzo[b][1,4]benzoxaborinin-7-yl]spiro[acridine-9,9'-fluorene]
CID 140728571

Frequently Asked Questions

What is the IUPAC name of 9,9-diphenyl-10-[2-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yloxy)phenyl]acridine?
The IUPAC name of 9,9-diphenyl-10-[2-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yloxy)phenyl]acridine (CID 169059192) is 9,9-diphenyl-10-[2-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yloxy)phenyl]acridine.
What is the SMILES notation for 9,9-diphenyl-10-[2-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yloxy)phenyl]acridine?
The canonical SMILES for 9,9-diphenyl-10-[2-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yloxy)phenyl]acridine is c1ccc(C2(c3ccccc3)c3ccccc3N(c3ccccc3Oc3cc4c5c(c3)Oc3cccc6c3B5c3c(cccc3O4)O6)c3ccccc32)cc1.
What is the InChIKey of 9,9-diphenyl-10-[2-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yloxy)phenyl]acridine?
The InChIKey is QETCEHDOQGHZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30BNO4/c1-3-15-31(16-4-1)49(32-17-5-2-6-18-32)34-19-7-9-21-36(34)51(37-22-10-8-20-35(37)49)38-23-11-12-24-39(38)52-33-29-44-48-45(30-33)55-43-28-14-26-41-47(43)50(48)46-40(53-41)25-13-27-42(46)54-44/h1-30H.
What are the key properties of 9,9-diphenyl-10-[2-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yloxy)phenyl]acridine?
9,9-diphenyl-10-[2-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yloxy)phenyl]acridine has a molecular weight of 707.59 g/mol, XLogP of 10.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-diphenyl-10-[2-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yloxy)phenyl]acridine is sourced from PubChem (CID 169059192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).