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

C58H34BNO2 — CID 176726950

IUPAC9,9-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
SMILESc1ccc(C2(c3ccccc3)c3ccccc3N(c3ccc4ccc5cccc6c5c4c3C63c4cccc5c4B4c6c(cccc6Oc6cccc3c64)O5)c3ccccc32)cc1
InChIInChI=1S/C58H34BNO2/c1-3-16-37(17-4-1)57(38-18-5-2-6-19-38)39-20-7-9-25-44(39)60(45-26-10-8-21-40(45)57)46-34-33-36-32-31-35-15-11-22-41-51(35)52(36)53(46)58(41)42-23-12-27-47-54(42)59-55-43(58)24-13-28-48(55)62-50-30-14-29-49(61-47)56(50)59/h1-34H
InChIKeyKNLLIMMRVPDASX-UHFFFAOYSA-N
MW787.73 g/mol
LogP11.90
Rot. Bonds3

About 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

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 (PubChem CID 176726950) has the molecular formula C58H34BNO2 and a molecular weight of 787.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9,9-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
PubChem CID176726950
Molecular FormulaC58H34BNO2
Molecular Weight787.73 g/mol
Exact Mass787.27
IUPAC Name9,9-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
SMILESc1ccc(C2(c3ccccc3)c3ccccc3N(c3ccc4ccc5cccc6c5c4c3C63c4cccc5c4B4c6c(cccc6Oc6cccc3c64)O5)c3ccccc32)cc1
InChIInChI=1S/C58H34BNO2/c1-3-16-37(17-4-1)57(38-18-5-2-6-19-38)39-20-7-9-25-44(39)60(45-26-10-8-21-40(45)57)46-34-33-36-32-31-35-15-11-22-41-51(35)52(36)53(46)58(41)42-23-12-27-47-54(42)59-55-43(58)24-13-28-48(55)62-50-30-14-29-49(61-47)56(50)59/h1-34H
InChIKeyKNLLIMMRVPDASX-UHFFFAOYSA-N
XLogP11.90
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.73
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
CID 148566155
CID 148566155
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
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
10-[4-(9,9-diphenylacridin-10-yl)phenyl]-9,9-diphenylacridine
CID 59399598
2,6-bis(9,9-diphenylacridin-10-yl)benzonitrile
CID 132850576
N,4-diphenyl-N-[4-(15-phenyl-15-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaenyl)phenyl]aniline
CID 129230942
5-phenyl-5'-(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)-10,10'-spirobi[benzo[b][1,4]benzazagermine]
CID 153437645
22,30-diphenyl-11,16-dioxa-22,30-diaza-1,4-diboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene
CID 166568329
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
2,7,9,9-tetraphenyl-10-(9,9'-spirobi[fluorene]-1-yl)acridine
CID 168750131
4-phenyl-N-(4-phenylphenyl)-N-[4-[3-(15-phenyl-15-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaenyl)phenyl]phenyl]aniline
CID 129230929

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(C2(c3ccccc3)c3ccccc3N(c3ccc4ccc5cccc6c5c4c3C63c4cccc5c4B4c6c(cccc6Oc6cccc3c64)O5)c3ccccc32)cc1.
What is the InChIKey of 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?
The InChIKey is KNLLIMMRVPDASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34BNO2/c1-3-16-37(17-4-1)57(38-18-5-2-6-19-38)39-20-7-9-25-44(39)60(45-26-10-8-21-40(45)57)46-34-33-36-32-31-35-15-11-22-41-51(35)52(36)53(46)58(41)42-23-12-27-47-54(42)59-55-43(58)24-13-28-48(55)62-50-30-14-29-49(61-47)56(50)59/h1-34H.
What are the key properties of 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?
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 has a molecular weight of 787.73 g/mol, XLogP of 11.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176726950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).