4,6-diphenyl-2-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-thioxanthene]-7-ylpyrimidine

C47H28N2S2 — CID 147407420

IUPAC4,6-diphenyl-2-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-thioxanthene]-7-ylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4c3sc3ccc5c(c34)-c3ccccc3C53c4ccccc4Sc4ccccc43)n2)cc1
InChIInChI=1S/C47H28N2S2/c1-3-14-29(15-4-1)38-28-39(30-16-5-2-6-17-30)49-46(48-38)33-20-13-19-32-44-42(51-45(32)33)27-26-37-43(44)31-18-7-8-21-34(31)47(37)35-22-9-11-24-40(35)50-41-25-12-10-23-36(41)47/h1-28H
InChIKeyDPXZSXSQOUQDGW-UHFFFAOYSA-N
MW684.89 g/mol
LogP12.67
Rot. Bonds3

About 4,6-diphenyl-2-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-thioxanthene]-7-ylpyrimidine

4,6-diphenyl-2-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-thioxanthene]-7-ylpyrimidine (PubChem CID 147407420) has the molecular formula C47H28N2S2 and a molecular weight of 684.89 g/mol. Its IUPAC name is 4,6-diphenyl-2-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-thioxanthene]-7-ylpyrimidine.

Molecular Properties

Compound Name4,6-diphenyl-2-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-thioxanthene]-7-ylpyrimidine
PubChem CID147407420
Molecular FormulaC47H28N2S2
Molecular Weight684.89 g/mol
Exact Mass684.17
IUPAC Name4,6-diphenyl-2-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-thioxanthene]-7-ylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4c3sc3ccc5c(c34)-c3ccccc3C53c4ccccc4Sc4ccccc43)n2)cc1
InChIInChI=1S/C47H28N2S2/c1-3-14-29(15-4-1)38-28-39(30-16-5-2-6-17-30)49-46(48-38)33-20-13-19-32-44-42(51-45(32)33)27-26-37-43(44)31-18-7-8-21-34(31)47(37)35-22-9-11-24-40(35)50-41-25-12-10-23-36(41)47/h1-28H
InChIKeyDPXZSXSQOUQDGW-UHFFFAOYSA-N
XLogP12.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.89
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,6-diphenyl-2-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-thioxanthene]-7-ylpyrimidine with MolForge

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Related Compounds

2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-4-ylpyrimidine
CID 167340559
2,4-diphenyl-6-[3-(3-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 147415682
17-(2,6-diphenylpyrimidin-4-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene]
CID 146615942
18-(2,6-diphenylpyrimidin-4-yl)-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene]
CID 165022447
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 142356601
4-dibenzothiophen-3-yl-6-phenyl-2-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 146327038
2,4-diphenyl-6-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-thioxanthene]-2'-yl-1,3,5-triazine
CID 147749545
4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-3'-ylpyrimidine
CID 167340557
2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 155328889
2-[4-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine;2-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 160642512
2-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine
CID 155328556
2,4-diphenyl-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-4-ylpyrimidine
CID 149231362

Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-thioxanthene]-7-ylpyrimidine?
The IUPAC name of 4,6-diphenyl-2-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-thioxanthene]-7-ylpyrimidine (CID 147407420) is 4,6-diphenyl-2-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-thioxanthene]-7-ylpyrimidine.
What is the SMILES notation for 4,6-diphenyl-2-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-thioxanthene]-7-ylpyrimidine?
The canonical SMILES for 4,6-diphenyl-2-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-thioxanthene]-7-ylpyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4c3sc3ccc5c(c34)-c3ccccc3C53c4ccccc4Sc4ccccc43)n2)cc1.
What is the InChIKey of 4,6-diphenyl-2-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-thioxanthene]-7-ylpyrimidine?
The InChIKey is DPXZSXSQOUQDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N2S2/c1-3-14-29(15-4-1)38-28-39(30-16-5-2-6-17-30)49-46(48-38)33-20-13-19-32-44-42(51-45(32)33)27-26-37-43(44)31-18-7-8-21-34(31)47(37)35-22-9-11-24-40(35)50-41-25-12-10-23-36(41)47/h1-28H.
What are the key properties of 4,6-diphenyl-2-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-thioxanthene]-7-ylpyrimidine?
4,6-diphenyl-2-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-thioxanthene]-7-ylpyrimidine has a molecular weight of 684.89 g/mol, XLogP of 12.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenyl-2-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-thioxanthene]-7-ylpyrimidine is sourced from PubChem (CID 147407420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).