4-phenyl-6-(3-phenylphenyl)-2-spiro[adamantane-2,8'-indeno[1,2-a]phenoxathiine]-10'-ylpyrimidine

C50H38N2OS — CID 168834770

IUPAC4-phenyl-6-(3-phenylphenyl)-2-spiro[adamantane-2,8'-indeno[1,2-a]phenoxathiine]-10'-ylpyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4ccc5c(c4)C4(c6ccc7c(c6-5)Sc5ccccc5O7)C5CC6CC(C5)CC4C6)n3)c2)cc1
InChIInChI=1S/C50H38N2OS/c1-3-10-32(11-4-1)34-14-9-15-35(27-34)43-29-42(33-12-5-2-6-13-33)51-49(52-43)36-18-19-39-41(28-36)50(37-23-30-22-31(25-37)26-38(50)24-30)40-20-21-45-48(47(39)40)54-46-17-8-7-16-44(46)53-45/h1-21,27-31,37-38H,22-26H2
InChIKeyKXFWXHSXJYBHKF-UHFFFAOYSA-N
MW714.93 g/mol
LogP13.12
Rot. Bonds4

About 4-phenyl-6-(3-phenylphenyl)-2-spiro[adamantane-2,8'-indeno[1,2-a]phenoxathiine]-10'-ylpyrimidine

4-phenyl-6-(3-phenylphenyl)-2-spiro[adamantane-2,8'-indeno[1,2-a]phenoxathiine]-10'-ylpyrimidine (PubChem CID 168834770) has the molecular formula C50H38N2OS and a molecular weight of 714.93 g/mol. Its IUPAC name is 4-phenyl-6-(3-phenylphenyl)-2-spiro[adamantane-2,8'-indeno[1,2-a]phenoxathiine]-10'-ylpyrimidine.

Molecular Properties

Compound Name4-phenyl-6-(3-phenylphenyl)-2-spiro[adamantane-2,8'-indeno[1,2-a]phenoxathiine]-10'-ylpyrimidine
PubChem CID168834770
Molecular FormulaC50H38N2OS
Molecular Weight714.93 g/mol
Exact Mass714.27
IUPAC Name4-phenyl-6-(3-phenylphenyl)-2-spiro[adamantane-2,8'-indeno[1,2-a]phenoxathiine]-10'-ylpyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4ccc5c(c4)C4(c6ccc7c(c6-5)Sc5ccccc5O7)C5CC6CC(C5)CC4C6)n3)c2)cc1
InChIInChI=1S/C50H38N2OS/c1-3-10-32(11-4-1)34-14-9-15-35(27-34)43-29-42(33-12-5-2-6-13-33)51-49(52-43)36-18-19-39-41(28-36)50(37-23-30-22-31(25-37)26-38(50)24-30)40-20-21-45-48(47(39)40)54-46-17-8-7-16-44(46)53-45/h1-21,27-31,37-38H,22-26H2
InChIKeyKXFWXHSXJYBHKF-UHFFFAOYSA-N
XLogP13.12
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.93
LogP ≤ 513.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-4-(3-phenylphenyl)-6-[4-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)phenyl]pyrimidine
CID 176794675
2-phenyl-4-(4-phenylphenyl)-6-spiro[adamantane-2,9'-xanthene]-2'-yl-1,3,5-triazine
CID 166017775
2-[3-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[5'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164969449
2-phenyl-4-(3-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)phenyl]pyrimidine
CID 176794359
2-[3-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164819047
2-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine;2-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine;2-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]-4,6-diphenyl-1,3,5-triazine;2-[4-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 165062913
2-phenyl-4-(3-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353491
2-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine;2-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine;2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine;2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine;2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-4'-yl]-4,6-diphenyl-1,3,5-triazine;2-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine;2-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine;2-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine
CID 165103822
7'-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine]-4'-carbonitrile
CID 167269992
7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-carbonitrile
CID 168798698
2-[4-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]benzonitrile
CID 168798558
2-[3-[4-(6'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 168803576

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-6-(3-phenylphenyl)-2-spiro[adamantane-2,8'-indeno[1,2-a]phenoxathiine]-10'-ylpyrimidine?
The IUPAC name of 4-phenyl-6-(3-phenylphenyl)-2-spiro[adamantane-2,8'-indeno[1,2-a]phenoxathiine]-10'-ylpyrimidine (CID 168834770) is 4-phenyl-6-(3-phenylphenyl)-2-spiro[adamantane-2,8'-indeno[1,2-a]phenoxathiine]-10'-ylpyrimidine.
What is the SMILES notation for 4-phenyl-6-(3-phenylphenyl)-2-spiro[adamantane-2,8'-indeno[1,2-a]phenoxathiine]-10'-ylpyrimidine?
The canonical SMILES for 4-phenyl-6-(3-phenylphenyl)-2-spiro[adamantane-2,8'-indeno[1,2-a]phenoxathiine]-10'-ylpyrimidine is c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4ccc5c(c4)C4(c6ccc7c(c6-5)Sc5ccccc5O7)C5CC6CC(C5)CC4C6)n3)c2)cc1.
What is the InChIKey of 4-phenyl-6-(3-phenylphenyl)-2-spiro[adamantane-2,8'-indeno[1,2-a]phenoxathiine]-10'-ylpyrimidine?
The InChIKey is KXFWXHSXJYBHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N2OS/c1-3-10-32(11-4-1)34-14-9-15-35(27-34)43-29-42(33-12-5-2-6-13-33)51-49(52-43)36-18-19-39-41(28-36)50(37-23-30-22-31(25-37)26-38(50)24-30)40-20-21-45-48(47(39)40)54-46-17-8-7-16-44(46)53-45/h1-21,27-31,37-38H,22-26H2.
What are the key properties of 4-phenyl-6-(3-phenylphenyl)-2-spiro[adamantane-2,8'-indeno[1,2-a]phenoxathiine]-10'-ylpyrimidine?
4-phenyl-6-(3-phenylphenyl)-2-spiro[adamantane-2,8'-indeno[1,2-a]phenoxathiine]-10'-ylpyrimidine has a molecular weight of 714.93 g/mol, XLogP of 13.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-6-(3-phenylphenyl)-2-spiro[adamantane-2,8'-indeno[1,2-a]phenoxathiine]-10'-ylpyrimidine is sourced from PubChem (CID 168834770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).