23-cyclohexa-2,4-dien-1-yl-16,16,30,30-tetramethyl-13-phenyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),10(15),11,13,18,21(45),22,24,27(39),28,31,33,35,40,42,44(46)-icosaene

C60H45BN2 — CID 174117150

IUPAC23-cyclohexa-2,4-dien-1-yl-16,16,30,30-tetramethyl-13-phenyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),10(15),11,13,18,21(45),22,24,27(39),28,31,33,35,40,42,44(46)-icosaene
SMILESCC1(C)C2=Cc3c(c4cccc5c4n3-c3cc(C4C=CC=CC4)cc4c3B5c3cccc5c6cc7c(cc6n-4c35)C(C)(C)c3cc(-c4ccccc4)ccc3-7)CC2c2ccccc21
InChIInChI=1S/C60H45BN2/c1-59(2)46-22-12-11-19-38(46)42-30-44-40-20-13-23-50-57(40)62(52(44)32-48(42)59)54-28-37(35-17-9-6-10-18-35)29-55-56(54)61(50)51-24-14-21-41-45-31-43-39-26-25-36(34-15-7-5-8-16-34)27-47(39)60(3,4)49(43)33-53(45)63(55)58(41)51/h5-17,19-29,31-33,35,42H,18,30H2,1-4H3
InChIKeyLOFOSGUHBDRRKI-UHFFFAOYSA-N
MW804.85 g/mol
LogP12.46
Rot. Bonds2

About 23-cyclohexa-2,4-dien-1-yl-16,16,30,30-tetramethyl-13-phenyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),10(15),11,13,18,21(45),22,24,27(39),28,31,33,35,40,42,44(46)-icosaene

23-cyclohexa-2,4-dien-1-yl-16,16,30,30-tetramethyl-13-phenyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),10(15),11,13,18,21(45),22,24,27(39),28,31,33,35,40,42,44(46)-icosaene (PubChem CID 174117150) has the molecular formula C60H45BN2 and a molecular weight of 804.85 g/mol. Its IUPAC name is 23-cyclohexa-2,4-dien-1-yl-16,16,30,30-tetramethyl-13-phenyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),10(15),11,13,18,21(45),22,24,27(39),28,31,33,35,40,42,44(46)-icosaene.

Molecular Properties

Compound Name23-cyclohexa-2,4-dien-1-yl-16,16,30,30-tetramethyl-13-phenyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),10(15),11,13,18,21(45),22,24,27(39),28,31,33,35,40,42,44(46)-icosaene
PubChem CID174117150
Molecular FormulaC60H45BN2
Molecular Weight804.85 g/mol
Exact Mass804.37
IUPAC Name23-cyclohexa-2,4-dien-1-yl-16,16,30,30-tetramethyl-13-phenyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),10(15),11,13,18,21(45),22,24,27(39),28,31,33,35,40,42,44(46)-icosaene
SMILESCC1(C)C2=Cc3c(c4cccc5c4n3-c3cc(C4C=CC=CC4)cc4c3B5c3cccc5c6cc7c(cc6n-4c35)C(C)(C)c3cc(-c4ccccc4)ccc3-7)CC2c2ccccc21
InChIInChI=1S/C60H45BN2/c1-59(2)46-22-12-11-19-38(46)42-30-44-40-20-13-23-50-57(40)62(52(44)32-48(42)59)54-28-37(35-17-9-6-10-18-35)29-55-56(54)61(50)51-24-14-21-41-45-31-43-39-26-25-36(34-15-7-5-8-16-34)27-47(39)60(3,4)49(43)33-53(45)63(55)58(41)51/h5-17,19-29,31-33,35,42H,18,30H2,1-4H3
InChIKeyLOFOSGUHBDRRKI-UHFFFAOYSA-N
XLogP12.46
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.85
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 23-cyclohexa-2,4-dien-1-yl-16,16,30,30-tetramethyl-13-phenyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),10(15),11,13,18,21(45),22,24,27(39),28,31,33,35,40,42,44(46)-icosaene with MolForge

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Related Compounds

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16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,23-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene
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3-[3-[2-(7,7-dimethyl-11b,12-dihydroindeno[2,1-b]carbazol-5-yl)-6-phenylpyrimidin-4-yl]phenyl]-11-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-5-phenylindolo[3,2-b]carbazole
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Frequently Asked Questions

What is the IUPAC name of 23-cyclohexa-2,4-dien-1-yl-16,16,30,30-tetramethyl-13-phenyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),10(15),11,13,18,21(45),22,24,27(39),28,31,33,35,40,42,44(46)-icosaene?
The IUPAC name of 23-cyclohexa-2,4-dien-1-yl-16,16,30,30-tetramethyl-13-phenyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),10(15),11,13,18,21(45),22,24,27(39),28,31,33,35,40,42,44(46)-icosaene (CID 174117150) is 23-cyclohexa-2,4-dien-1-yl-16,16,30,30-tetramethyl-13-phenyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),10(15),11,13,18,21(45),22,24,27(39),28,31,33,35,40,42,44(46)-icosaene.
What is the SMILES notation for 23-cyclohexa-2,4-dien-1-yl-16,16,30,30-tetramethyl-13-phenyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),10(15),11,13,18,21(45),22,24,27(39),28,31,33,35,40,42,44(46)-icosaene?
The canonical SMILES for 23-cyclohexa-2,4-dien-1-yl-16,16,30,30-tetramethyl-13-phenyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),10(15),11,13,18,21(45),22,24,27(39),28,31,33,35,40,42,44(46)-icosaene is CC1(C)C2=Cc3c(c4cccc5c4n3-c3cc(C4C=CC=CC4)cc4c3B5c3cccc5c6cc7c(cc6n-4c35)C(C)(C)c3cc(-c4ccccc4)ccc3-7)CC2c2ccccc21.
What is the InChIKey of 23-cyclohexa-2,4-dien-1-yl-16,16,30,30-tetramethyl-13-phenyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),10(15),11,13,18,21(45),22,24,27(39),28,31,33,35,40,42,44(46)-icosaene?
The InChIKey is LOFOSGUHBDRRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H45BN2/c1-59(2)46-22-12-11-19-38(46)42-30-44-40-20-13-23-50-57(40)62(52(44)32-48(42)59)54-28-37(35-17-9-6-10-18-35)29-55-56(54)61(50)51-24-14-21-41-45-31-43-39-26-25-36(34-15-7-5-8-16-34)27-47(39)60(3,4)49(43)33-53(45)63(55)58(41)51/h5-17,19-29,31-33,35,42H,18,30H2,1-4H3.
What are the key properties of 23-cyclohexa-2,4-dien-1-yl-16,16,30,30-tetramethyl-13-phenyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),10(15),11,13,18,21(45),22,24,27(39),28,31,33,35,40,42,44(46)-icosaene?
23-cyclohexa-2,4-dien-1-yl-16,16,30,30-tetramethyl-13-phenyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),10(15),11,13,18,21(45),22,24,27(39),28,31,33,35,40,42,44(46)-icosaene has a molecular weight of 804.85 g/mol, XLogP of 12.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 23-cyclohexa-2,4-dien-1-yl-16,16,30,30-tetramethyl-13-phenyl-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),10(15),11,13,18,21(45),22,24,27(39),28,31,33,35,40,42,44(46)-icosaene is sourced from PubChem (CID 174117150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).