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]

C57H45BN2O — CID 147093105

IUPAC2',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]
SMILESCc1ccc2c(c1)C1(c3ccccc3N(c3ccccc3)c3ccccc31)c1cc(C)ccc1N2c1ccc2c3c1C(C)(C)c1cccc4c1B3c1c(cccc1C4(C)C)O2
InChIInChI=1S/C57H45BN2O/c1-34-26-28-46-42(32-34)57(37-18-10-12-23-44(37)59(36-16-8-7-9-17-36)45-24-13-11-19-38(45)57)43-33-35(2)27-29-47(43)60(46)48-30-31-50-54-51(48)56(5,6)40-21-14-20-39-52(40)58(54)53-41(55(39,3)4)22-15-25-49(53)61-50/h7-33H,1-6H3
InChIKeyBJEXRSQTJNAWTJ-UHFFFAOYSA-N
MW784.81 g/mol
LogP12.15
Rot. Bonds2

About 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]

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] (PubChem CID 147093105) has the molecular formula C57H45BN2O and a molecular weight of 784.81 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name2',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]
PubChem CID147093105
Molecular FormulaC57H45BN2O
Molecular Weight784.81 g/mol
Exact Mass784.36
IUPAC Name2',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]
SMILESCc1ccc2c(c1)C1(c3ccccc3N(c3ccccc3)c3ccccc31)c1cc(C)ccc1N2c1ccc2c3c1C(C)(C)c1cccc4c1B3c1c(cccc1C4(C)C)O2
InChIInChI=1S/C57H45BN2O/c1-34-26-28-46-42(32-34)57(37-18-10-12-23-44(37)59(36-16-8-7-9-17-36)45-24-13-11-19-38(45)57)43-33-35(2)27-29-47(43)60(46)48-30-31-50-54-51(48)56(5,6)40-21-14-20-39-52(40)58(54)53-41(55(39,3)4)22-15-25-49(53)61-50/h7-33H,1-6H3
InChIKeyBJEXRSQTJNAWTJ-UHFFFAOYSA-N
XLogP12.15
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.81
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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] with MolForge

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Related Compounds

10'-(8,8,14,14,22,22-hexamethyl-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-yl)-2',7'-dimethyl-10-phenyl-9,9'-spirobi[acridine]
CID 153437647
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
CID 148566155
CID 148566155
2',7'-dimethyl-10-phenyl-10'-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]-9,9'-spirobi[acridine]
CID 153437555
8',8',22',22'-tetramethyl-8-phenylspiro[1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,14'-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]
CID 153311854
N,N-diphenyl-4-(8,8,22,22-tetramethylspiro[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-14,9'-acridine]-10'-yl)aniline
CID 153311902
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-fluorophenyl)-8,8,22,22-tetramethylspiro[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-14,9'-acridine]
CID 153311881
10-[4-(9,10-diphenylacridin-9-yl)phenyl]-2,7-dimethyl-9,9-diphenylacridine
CID 135226075
2-(9,9-dimethyl-10-phenylacridin-3-yl)-10-phenylphenoxazine
CID 146652293
10-phenyl-2-[(9,9,9'-trimethyl-10,10'-spirobi[anthracene]-9'-yl)methyl]spiro[acridine-9,9'-xanthene]
CID 166909529
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

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is Cc1ccc2c(c1)C1(c3ccccc3N(c3ccccc3)c3ccccc31)c1cc(C)ccc1N2c1ccc2c3c1C(C)(C)c1cccc4c1B3c1c(cccc1C4(C)C)O2.
What is the InChIKey of 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]?
The InChIKey is BJEXRSQTJNAWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H45BN2O/c1-34-26-28-46-42(32-34)57(37-18-10-12-23-44(37)59(36-16-8-7-9-17-36)45-24-13-11-19-38(45)57)43-33-35(2)27-29-47(43)60(46)48-30-31-50-54-51(48)56(5,6)40-21-14-20-39-52(40)58(54)53-41(55(39,3)4)22-15-25-49(53)61-50/h7-33H,1-6H3.
What are the key properties of 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]?
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] has a molecular weight of 784.81 g/mol, XLogP of 12.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 147093105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).