17-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene]

C59H35N3OS — CID 142509863

IUPAC17-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene]
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4sc5ccc(-c6ccc7c(c6)-n6c8ccccc8c8cccc(c86)C76c7ccccc7Oc7ccccc76)cc5c34)n2)cc1
InChIInChI=1S/C59H35N3OS/c1-3-15-36(16-4-1)48-35-49(37-17-5-2-6-18-37)61-58(60-48)42-21-14-28-55-56(42)43-33-38(30-32-54(43)64-55)39-29-31-44-51(34-39)62-50-25-10-7-19-40(50)41-20-13-24-47(57(41)62)59(44)45-22-8-11-26-52(45)63-53-27-12-9-23-46(53)59/h1-35H
InChIKeyVNXYJAFZKGNWSD-UHFFFAOYSA-N
MW834.02 g/mol
LogP15.41
Rot. Bonds4

About 17-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene]

17-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene] (PubChem CID 142509863) has the molecular formula C59H35N3OS and a molecular weight of 834.02 g/mol. Its IUPAC name is 17-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene].

Molecular Properties

Compound Name17-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene]
PubChem CID142509863
Molecular FormulaC59H35N3OS
Molecular Weight834.02 g/mol
Exact Mass833.25
IUPAC Name17-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene]
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4sc5ccc(-c6ccc7c(c6)-n6c8ccccc8c8cccc(c86)C76c7ccccc7Oc7ccccc76)cc5c34)n2)cc1
InChIInChI=1S/C59H35N3OS/c1-3-15-36(16-4-1)48-35-49(37-17-5-2-6-18-37)61-58(60-48)42-21-14-28-55-56(42)43-33-38(30-32-54(43)64-55)39-29-31-44-51(34-39)62-50-25-10-7-19-40(50)41-20-13-24-47(57(41)62)59(44)45-22-8-11-26-52(45)63-53-27-12-9-23-46(53)59/h1-35H
InChIKeyVNXYJAFZKGNWSD-UHFFFAOYSA-N
XLogP15.41
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.02
LogP ≤ 515.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 17-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene] with MolForge

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Related Compounds

17-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene]
CID 142509834
3'-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazol-3-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
CID 142509888
17-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
CID 90307252
16-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene]
CID 142509832
4,6-diphenyl-2-spiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-1-ylpyrimidine
CID 167340635
2'-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
CID 135139964
(13S)-2'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
CID 146519499
2'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
CID 135139961
2'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
CID 135139924
2'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
CID 135139966
3'-(4,6-diphenylpyrimidin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 153303766
17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
CID 139521335

Frequently Asked Questions

What is the IUPAC name of 17-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene]?
The IUPAC name of 17-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene] (CID 142509863) is 17-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene].
What is the SMILES notation for 17-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene]?
The canonical SMILES for 17-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene] is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4sc5ccc(-c6ccc7c(c6)-n6c8ccccc8c8cccc(c86)C76c7ccccc7Oc7ccccc76)cc5c34)n2)cc1.
What is the InChIKey of 17-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene]?
The InChIKey is VNXYJAFZKGNWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H35N3OS/c1-3-15-36(16-4-1)48-35-49(37-17-5-2-6-18-37)61-58(60-48)42-21-14-28-55-56(42)43-33-38(30-32-54(43)64-55)39-29-31-44-51(34-39)62-50-25-10-7-19-40(50)41-20-13-24-47(57(41)62)59(44)45-22-8-11-26-52(45)63-53-27-12-9-23-46(53)59/h1-35H.
What are the key properties of 17-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene]?
17-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene] has a molecular weight of 834.02 g/mol, XLogP of 15.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-xanthene] is sourced from PubChem (CID 142509863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).