3'-tert-butyl-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene]

C61H43N3 — CID 134354349

IUPAC3'-tert-butyl-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene]
SMILESCC(C)(C)c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc3c4c(ccc1c24)N(c1cccc(-c2nc(-c4ccccc4)cc(-c4ccccc4)n2)c1)c1ccccc1-3
InChIInChI=1S/C61H43N3/c1-60(2,3)41-29-32-51-48(36-41)44-24-11-14-27-50(44)61(51)49-26-13-10-23-43(49)46-30-31-47-45-25-12-15-28-55(45)64(56-34-33-52(61)57(46)58(47)56)42-22-16-21-40(35-42)59-62-53(38-17-6-4-7-18-38)37-54(63-59)39-19-8-5-9-20-39/h4-37H,1-3H3
InChIKeyARXILWRTQIXSPP-UHFFFAOYSA-N
MW818.04 g/mol
LogP15.72
Rot. Bonds4

About 3'-tert-butyl-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene]

3'-tert-butyl-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene] (PubChem CID 134354349) has the molecular formula C61H43N3 and a molecular weight of 818.04 g/mol. Its IUPAC name is 3'-tert-butyl-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene].

Molecular Properties

Compound Name3'-tert-butyl-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene]
PubChem CID134354349
Molecular FormulaC61H43N3
Molecular Weight818.04 g/mol
Exact Mass817.35
IUPAC Name3'-tert-butyl-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene]
SMILESCC(C)(C)c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc3c4c(ccc1c24)N(c1cccc(-c2nc(-c4ccccc4)cc(-c4ccccc4)n2)c1)c1ccccc1-3
InChIInChI=1S/C61H43N3/c1-60(2,3)41-29-32-51-48(36-41)44-24-11-14-27-50(44)61(51)49-26-13-10-23-43(49)46-30-31-47-45-25-12-15-28-55(45)64(56-34-33-52(61)57(46)58(47)56)42-22-16-21-40(35-42)59-62-53(38-17-6-4-7-18-38)37-54(63-59)39-19-8-5-9-20-39/h4-37H,1-3H3
InChIKeyARXILWRTQIXSPP-UHFFFAOYSA-N
XLogP15.72
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.04
LogP ≤ 515.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3'-tert-butyl-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene] with MolForge

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Related Compounds

8-(2,6-diphenylpyrimidin-4-yl)spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene]
CID 134354341
2'-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263243
2-[3-[2-(3-tert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 166737831
4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-2,6-diphenylpyrimidine
CID 168908932
2'-(2,6-diphenylpyrimidin-4-yl)-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263417
10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 118216057
3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole;10-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-dimethylacridine;10-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[acridine-9,9'-fluorene]
CID 158876976
2'-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 167176793
2-(2-tert-butylspiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 153287761
4,6-diphenyl-2-(3-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-3-ylphenyl)pyrimidine
CID 153357817
2'-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-10-phenylspiro[acridine-9,9'-fluorene];2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenylspiro[acridine-9,9'-fluorene];10-phenyl-2'-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene];10-phenyl-2'-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene];10-phenyl-2'-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene];10-phenyl-2'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene]
CID 161230915
2-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene]
CID 158956061

Frequently Asked Questions

What is the IUPAC name of 3'-tert-butyl-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene]?
The IUPAC name of 3'-tert-butyl-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene] (CID 134354349) is 3'-tert-butyl-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene].
What is the SMILES notation for 3'-tert-butyl-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene]?
The canonical SMILES for 3'-tert-butyl-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene] is CC(C)(C)c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc3c4c(ccc1c24)N(c1cccc(-c2nc(-c4ccccc4)cc(-c4ccccc4)n2)c1)c1ccccc1-3.
What is the InChIKey of 3'-tert-butyl-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene]?
The InChIKey is ARXILWRTQIXSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H43N3/c1-60(2,3)41-29-32-51-48(36-41)44-24-11-14-27-50(44)61(51)49-26-13-10-23-43(49)46-30-31-47-45-25-12-15-28-55(45)64(56-34-33-52(61)57(46)58(47)56)42-22-16-21-40(35-42)59-62-53(38-17-6-4-7-18-38)37-54(63-59)39-19-8-5-9-20-39/h4-37H,1-3H3.
What are the key properties of 3'-tert-butyl-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene]?
3'-tert-butyl-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene] has a molecular weight of 818.04 g/mol, XLogP of 15.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-tert-butyl-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene] is sourced from PubChem (CID 134354349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).