2-dibenzofuran-2-yl-4-(7'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-6-dibenzothiophen-2-yl-1,3,5-triazine

C61H41N3O2S — CID 168803784

IUPAC2-dibenzofuran-2-yl-4-(7'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-6-dibenzothiophen-2-yl-1,3,5-triazine
SMILESc1cc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3ccc4sc5ccccc5c4c3)n2)c2c(c1)C1(c3cc(-c4cccc5c4oc4ccccc45)ccc3-2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C61H41N3O2S/c1-5-17-52-41(9-1)44-13-7-12-40(57(44)66-52)35-19-22-45-50(32-35)61(38-26-33-25-34(28-38)29-39(61)27-33)49-15-8-14-46(56(45)49)60-63-58(36-20-23-53-47(30-36)42-10-2-4-16-51(42)65-53)62-59(64-60)37-21-24-55-48(31-37)43-11-3-6-18-54(43)67-55/h1-24,30-34,38-39H,25-29H2
InChIKeyBCMXKPIVVBXMKR-UHFFFAOYSA-N
MW880.09 g/mol
LogP16.43
Rot. Bonds4

About 2-dibenzofuran-2-yl-4-(7'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-6-dibenzothiophen-2-yl-1,3,5-triazine

2-dibenzofuran-2-yl-4-(7'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-6-dibenzothiophen-2-yl-1,3,5-triazine (PubChem CID 168803784) has the molecular formula C61H41N3O2S and a molecular weight of 880.09 g/mol. Its IUPAC name is 2-dibenzofuran-2-yl-4-(7'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-6-dibenzothiophen-2-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzofuran-2-yl-4-(7'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-6-dibenzothiophen-2-yl-1,3,5-triazine
PubChem CID168803784
Molecular FormulaC61H41N3O2S
Molecular Weight880.09 g/mol
Exact Mass879.29
IUPAC Name2-dibenzofuran-2-yl-4-(7'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-6-dibenzothiophen-2-yl-1,3,5-triazine
SMILESc1cc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3ccc4sc5ccccc5c4c3)n2)c2c(c1)C1(c3cc(-c4cccc5c4oc4ccccc45)ccc3-2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C61H41N3O2S/c1-5-17-52-41(9-1)44-13-7-12-40(57(44)66-52)35-19-22-45-50(32-35)61(38-26-33-25-34(28-38)29-39(61)27-33)49-15-8-14-46(56(45)49)60-63-58(36-20-23-53-47(30-36)42-10-2-4-16-51(42)65-53)62-59(64-60)37-21-24-55-48(31-37)43-11-3-6-18-54(43)67-55/h1-24,30-34,38-39H,25-29H2
InChIKeyBCMXKPIVVBXMKR-UHFFFAOYSA-N
XLogP16.43
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.09
LogP ≤ 516.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-dibenzofuran-2-yl-4-(7'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-6-dibenzothiophen-2-yl-1,3,5-triazine with MolForge

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Related Compounds

4-[3-(5'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]dibenzofuran
CID 168803724
2,4-di(dibenzofuran-4-yl)-6-(7'-dibenzothiophen-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-1,3,5-triazine
CID 168803803
2-[4-dibenzothiophen-2-yl-6-(7'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1,3,5-triazin-2-yl]quinoline
CID 168803674
2-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 168803884
2-[3-(4'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]-4,6-diphenylpyrimidine
CID 168803641
2-dibenzofuran-2-yl-4-(9-dibenzothiophen-2-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazine
CID 148673756
2-[4-(7'-dibenzofuran-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 168803633
2-[4-(6'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]dibenzofuran
CID 168803731
2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 147755440
2-(3-dibenzofuran-2-yl-5-phenylphenyl)-4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine;2-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine;2-dibenzothiophen-4-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine;2-dibenzothiophen-4-yl-4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine
CID 167673861
7'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-b]pyridine]
CID 167268672
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-xanthene]-3'-yl-1,3,5-triazine
CID 166017896

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-2-yl-4-(7'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-6-dibenzothiophen-2-yl-1,3,5-triazine?
The IUPAC name of 2-dibenzofuran-2-yl-4-(7'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-6-dibenzothiophen-2-yl-1,3,5-triazine (CID 168803784) is 2-dibenzofuran-2-yl-4-(7'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-6-dibenzothiophen-2-yl-1,3,5-triazine.
What is the SMILES notation for 2-dibenzofuran-2-yl-4-(7'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-6-dibenzothiophen-2-yl-1,3,5-triazine?
The canonical SMILES for 2-dibenzofuran-2-yl-4-(7'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-6-dibenzothiophen-2-yl-1,3,5-triazine is c1cc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3ccc4sc5ccccc5c4c3)n2)c2c(c1)C1(c3cc(-c4cccc5c4oc4ccccc45)ccc3-2)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-dibenzofuran-2-yl-4-(7'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-6-dibenzothiophen-2-yl-1,3,5-triazine?
The InChIKey is BCMXKPIVVBXMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H41N3O2S/c1-5-17-52-41(9-1)44-13-7-12-40(57(44)66-52)35-19-22-45-50(32-35)61(38-26-33-25-34(28-38)29-39(61)27-33)49-15-8-14-46(56(45)49)60-63-58(36-20-23-53-47(30-36)42-10-2-4-16-51(42)65-53)62-59(64-60)37-21-24-55-48(31-37)43-11-3-6-18-54(43)67-55/h1-24,30-34,38-39H,25-29H2.
What are the key properties of 2-dibenzofuran-2-yl-4-(7'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-6-dibenzothiophen-2-yl-1,3,5-triazine?
2-dibenzofuran-2-yl-4-(7'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-6-dibenzothiophen-2-yl-1,3,5-triazine has a molecular weight of 880.09 g/mol, XLogP of 16.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-2-yl-4-(7'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-6-dibenzothiophen-2-yl-1,3,5-triazine is sourced from PubChem (CID 168803784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).