3'-[9-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]

C59H35N3OS — CID 142509847

IUPAC3'-[9-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
SMILESc1ccc(-c2cc(-c3cccc4sc5ccc(-c6ccc7c(c6)Oc6ccccc6C76c7ccccc7-n7c8ccccc8c8cccc6c87)cc5c34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C59H35N3OS/c1-3-15-36(16-4-1)48-35-49(61-58(60-48)37-17-5-2-6-18-37)42-21-14-28-55-56(42)43-33-38(30-32-54(43)64-55)39-29-31-46-53(34-39)63-52-27-12-9-23-45(52)59(46)44-22-8-11-26-51(44)62-50-25-10-7-19-40(50)41-20-13-24-47(59)57(41)62/h1-35H
InChIKeyVHILFJIODDVQNW-UHFFFAOYSA-N
MW834.02 g/mol
LogP15.41
Rot. Bonds4

About 3'-[9-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]

3'-[9-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene] (PubChem CID 142509847) has the molecular formula C59H35N3OS and a molecular weight of 834.02 g/mol. Its IUPAC name is 3'-[9-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene].

Molecular Properties

Compound Name3'-[9-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
PubChem CID142509847
Molecular FormulaC59H35N3OS
Molecular Weight834.02 g/mol
Exact Mass833.25
IUPAC Name3'-[9-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
SMILESc1ccc(-c2cc(-c3cccc4sc5ccc(-c6ccc7c(c6)Oc6ccccc6C76c7ccccc7-n7c8ccccc8c8cccc6c87)cc5c34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C59H35N3OS/c1-3-15-36(16-4-1)48-35-49(61-58(60-48)37-17-5-2-6-18-37)42-21-14-28-55-56(42)43-33-38(30-32-54(43)64-55)39-29-31-46-53(34-39)63-52-27-12-9-23-45(52)59(46)44-22-8-11-26-51(44)62-50-25-10-7-19-40(50)41-20-13-24-47(59)57(41)62/h1-35H
InChIKeyVHILFJIODDVQNW-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 3'-[9-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3'-[9-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]?
The IUPAC name of 3'-[9-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene] (CID 142509847) is 3'-[9-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene].
What is the SMILES notation for 3'-[9-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]?
The canonical SMILES for 3'-[9-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene] is c1ccc(-c2cc(-c3cccc4sc5ccc(-c6ccc7c(c6)Oc6ccccc6C76c7ccccc7-n7c8ccccc8c8cccc6c87)cc5c34)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 3'-[9-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]?
The InChIKey is VHILFJIODDVQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H35N3OS/c1-3-15-36(16-4-1)48-35-49(61-58(60-48)37-17-5-2-6-18-37)42-21-14-28-55-56(42)43-33-38(30-32-54(43)64-55)39-29-31-46-53(34-39)63-52-27-12-9-23-45(52)59(46)44-22-8-11-26-51(44)62-50-25-10-7-19-40(50)41-20-13-24-47(59)57(41)62/h1-35H.
What are the key properties of 3'-[9-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]?
3'-[9-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-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 3'-[9-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene] is sourced from PubChem (CID 142509847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).