2,4-diphenyl-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylpyrimidine

C49H30N2S — CID 139306400

IUPAC2,4-diphenyl-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylpyrimidine
SMILESc1ccc(-c2cc(-c3cccc4c3C3(c5ccccc5-4)c4ccc5ccccc5c4Sc4c3ccc3ccccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C49H30N2S/c1-3-16-33(17-4-1)43-30-44(51-48(50-43)34-18-5-2-6-19-34)39-24-13-23-38-37-22-11-12-25-40(37)49(45(38)39)41-28-26-31-14-7-9-20-35(31)46(41)52-47-36-21-10-8-15-32(36)27-29-42(47)49/h1-30H
InChIKeyUZORGIZCRVWRLJ-UHFFFAOYSA-N
MW678.86 g/mol
LogP12.61
Rot. Bonds3

About 2,4-diphenyl-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylpyrimidine

2,4-diphenyl-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylpyrimidine (PubChem CID 139306400) has the molecular formula C49H30N2S and a molecular weight of 678.86 g/mol. Its IUPAC name is 2,4-diphenyl-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylpyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylpyrimidine
PubChem CID139306400
Molecular FormulaC49H30N2S
Molecular Weight678.86 g/mol
Exact Mass678.21
IUPAC Name2,4-diphenyl-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylpyrimidine
SMILESc1ccc(-c2cc(-c3cccc4c3C3(c5ccccc5-4)c4ccc5ccccc5c4Sc4c3ccc3ccccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C49H30N2S/c1-3-16-33(17-4-1)43-30-44(51-48(50-43)34-18-5-2-6-19-34)39-24-13-23-38-37-22-11-12-25-40(37)49(45(38)39)41-28-26-31-14-7-9-20-35(31)46(41)52-47-36-21-10-8-15-32(36)27-29-42(47)49/h1-30H
InChIKeyUZORGIZCRVWRLJ-UHFFFAOYSA-N
XLogP12.61
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.86
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,4-diphenyl-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylpyrimidine with MolForge

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Related Compounds

2,4-diphenyl-6-(4-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)-1,3,5-triazine
CID 139306853
4,6-diphenyl-2-(4-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-ylphenyl)pyrimidine
CID 139306927
2-(4-phenylphenyl)-4-[4-[3'-[4-(4-phenylphenyl)-6-[4-[3'-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]pyrimidin-2-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-1,3,5-triazine
CID 139307438
2-phenyl-4-(4-phenylphenyl)-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl-1,3,5-triazine
CID 139307470
4,6-diphenyl-2-spiro[benzo[a]fluorene-11,9'-fluorene]-2'-ylpyrimidine
CID 155186274
4-naphthalen-1-yl-2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-ylpyrimidine
CID 153486758
8-[4-[5'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]phenyl]quinoline
CID 146547877
4-(11,11-diphenylbenzo[a]fluoren-4-yl)-6-phenanthren-3-yl-2-phenylpyrimidine
CID 155465812
2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylpyrimidine
CID 122627082
4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine
CID 171584688
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-3-ylpyrimidine
CID 155186130
2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 167178251

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylpyrimidine?
The IUPAC name of 2,4-diphenyl-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylpyrimidine (CID 139306400) is 2,4-diphenyl-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylpyrimidine.
What is the SMILES notation for 2,4-diphenyl-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylpyrimidine?
The canonical SMILES for 2,4-diphenyl-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylpyrimidine is c1ccc(-c2cc(-c3cccc4c3C3(c5ccccc5-4)c4ccc5ccccc5c4Sc4c3ccc3ccccc43)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylpyrimidine?
The InChIKey is UZORGIZCRVWRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2S/c1-3-16-33(17-4-1)43-30-44(51-48(50-43)34-18-5-2-6-19-34)39-24-13-23-38-37-22-11-12-25-40(37)49(45(38)39)41-28-26-31-14-7-9-20-35(31)46(41)52-47-36-21-10-8-15-32(36)27-29-42(47)49/h1-30H.
What are the key properties of 2,4-diphenyl-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylpyrimidine?
2,4-diphenyl-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylpyrimidine has a molecular weight of 678.86 g/mol, XLogP of 12.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylpyrimidine is sourced from PubChem (CID 139306400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).