CID 148566155

C56H35BN2O — CID 148566155

IUPAC—
SMILESc1ccc(N2c3ccccc3C3(c4ccccc42)c2cccc4c2B2c5c(cccc5C5(c6ccccc6N(c6ccccc6)c6ccccc65)c5cccc3c52)O4)cc1
InChIInChI=1S/C56H35BN2O/c1-3-18-36(19-4-1)58-46-30-11-7-22-38(46)55(39-23-8-12-31-47(39)58)42-26-15-27-43-52(42)57-53-44(55)28-16-34-50(53)60-51-35-17-29-45(54(51)57)56(43)40-24-9-13-32-48(40)59(37-20-5-2-6-21-37)49-33-14-10-25-41(49)56/h1-35H
InChIKeyMVYTZPLJSVXXBV-UHFFFAOYSA-N
MW762.72 g/mol
LogP11.27
Rot. Bonds2

About CID 148566155

CID 148566155 (PubChem CID 148566155) has the molecular formula C56H35BN2O and a molecular weight of 762.72 g/mol.

Molecular Properties

Compound NameCID 148566155
PubChem CID148566155
Molecular FormulaC56H35BN2O
Molecular Weight762.72 g/mol
Exact Mass762.28
IUPAC Name—
SMILESc1ccc(N2c3ccccc3C3(c4ccccc42)c2cccc4c2B2c5c(cccc5C5(c6ccccc6N(c6ccccc6)c6ccccc65)c5cccc3c52)O4)cc1
InChIInChI=1S/C56H35BN2O/c1-3-18-36(19-4-1)58-46-30-11-7-22-38(46)55(39-23-8-12-31-47(39)58)42-26-15-27-43-52(42)57-53-44(55)28-16-34-50(53)60-51-35-17-29-45(54(51)57)56(43)40-24-9-13-32-48(40)59(37-20-5-2-6-21-37)49-33-14-10-25-41(49)56/h1-35H
InChIKeyMVYTZPLJSVXXBV-UHFFFAOYSA-N
XLogP11.27
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.72
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
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
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
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
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
ethane;10-phenylphenoxazine
CID 123756019
5',10-diphenylspiro[acridine-9,10'-benzo[b][1]benzoborinine]
CID 153311869
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
14-phenyl-8,22-dioxa-4,6,14-triaza-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-nonaene
CID 148950516

Frequently Asked Questions

What is the IUPAC name of CID 148566155?
The IUPAC name of CID 148566155 (CID 148566155) is not available.
What is the SMILES notation for CID 148566155?
The canonical SMILES for CID 148566155 is c1ccc(N2c3ccccc3C3(c4ccccc42)c2cccc4c2B2c5c(cccc5C5(c6ccccc6N(c6ccccc6)c6ccccc65)c5cccc3c52)O4)cc1.
What is the InChIKey of CID 148566155?
The InChIKey is MVYTZPLJSVXXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35BN2O/c1-3-18-36(19-4-1)58-46-30-11-7-22-38(46)55(39-23-8-12-31-47(39)58)42-26-15-27-43-52(42)57-53-44(55)28-16-34-50(53)60-51-35-17-29-45(54(51)57)56(43)40-24-9-13-32-48(40)59(37-20-5-2-6-21-37)49-33-14-10-25-41(49)56/h1-35H.
What are the key properties of CID 148566155?
CID 148566155 has a molecular weight of 762.72 g/mol, XLogP of 11.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 148566155 is sourced from PubChem (CID 148566155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).