7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-c]pyridine]-4'-carbonitrile

C43H31N5O — CID 167269644

IUPAC7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-c]pyridine]-4'-carbonitrile
SMILESN#Cc1cncc2c1-c1ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4ccccc45)n3)cc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C43H31N5O/c44-21-29-22-45-23-36-39(29)34-13-11-27(19-35(34)43(36)30-15-24-14-25(17-30)18-31(43)16-24)41-46-40(26-6-2-1-3-7-26)47-42(48-41)28-10-12-33-32-8-4-5-9-37(32)49-38(33)20-28/h1-13,19-20,22-25,30-31H,14-18H2
InChIKeyDESAKKCCAABWMU-UHFFFAOYSA-N
MW633.76 g/mol
LogP9.76
Rot. Bonds3

About 7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-c]pyridine]-4'-carbonitrile

7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-c]pyridine]-4'-carbonitrile (PubChem CID 167269644) has the molecular formula C43H31N5O and a molecular weight of 633.76 g/mol. Its IUPAC name is 7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-c]pyridine]-4'-carbonitrile.

Molecular Properties

Compound Name7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-c]pyridine]-4'-carbonitrile
PubChem CID167269644
Molecular FormulaC43H31N5O
Molecular Weight633.76 g/mol
Exact Mass633.25
IUPAC Name7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-c]pyridine]-4'-carbonitrile
SMILESN#Cc1cncc2c1-c1ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4ccccc45)n3)cc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C43H31N5O/c44-21-29-22-45-23-36-39(29)34-13-11-27(19-35(34)43(36)30-15-24-14-25(17-30)18-31(43)16-24)41-46-40(26-6-2-1-3-7-26)47-42(48-41)28-10-12-33-32-8-4-5-9-37(32)49-38(33)20-28/h1-13,19-20,22-25,30-31H,14-18H2
InChIKeyDESAKKCCAABWMU-UHFFFAOYSA-N
XLogP9.76
TPSA88.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.76
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-(7'-dibenzofuran-3-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-diphenyl-1,3,5-triazine
CID 168803617
2-[4-(7'-dibenzofuran-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 168803633
2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-4'-carbonitrile
CID 168798544
2-(2-methylphenyl)-4-phenyl-6-(7-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-yldibenzofuran-3-yl)-1,3,5-triazine
CID 167353759
2-dibenzofuran-3-yl-4-[6-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine
CID 166017952
2-dibenzofuran-1-yl-4-phenyl-6-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-yl-1,3,5-triazine
CID 167353781
4-dibenzofuran-4-yl-6-phenyl-2-spiro[adamantane-2,7'-fluoreno[4,3-b][1]benzofuran]-2'-ylpyrimidine
CID 168834527
7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-4'-carbonitrile
CID 171440771
2-[3-dibenzofuran-2-yl-5-(6'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164811674
3-(10-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-ylanthracen-9-yl)dibenzofuran
CID 168808914
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

Frequently Asked Questions

What is the IUPAC name of 7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-c]pyridine]-4'-carbonitrile?
The IUPAC name of 7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-c]pyridine]-4'-carbonitrile (CID 167269644) is 7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-c]pyridine]-4'-carbonitrile.
What is the SMILES notation for 7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-c]pyridine]-4'-carbonitrile?
The canonical SMILES for 7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-c]pyridine]-4'-carbonitrile is N#Cc1cncc2c1-c1ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4ccccc45)n3)cc1C21C2CC3CC(C2)CC1C3.
What is the InChIKey of 7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-c]pyridine]-4'-carbonitrile?
The InChIKey is DESAKKCCAABWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N5O/c44-21-29-22-45-23-36-39(29)34-13-11-27(19-35(34)43(36)30-15-24-14-25(17-30)18-31(43)16-24)41-46-40(26-6-2-1-3-7-26)47-42(48-41)28-10-12-33-32-8-4-5-9-37(32)49-38(33)20-28/h1-13,19-20,22-25,30-31H,14-18H2.
What are the key properties of 7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-c]pyridine]-4'-carbonitrile?
7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-c]pyridine]-4'-carbonitrile has a molecular weight of 633.76 g/mol, XLogP of 9.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-c]pyridine]-4'-carbonitrile is sourced from PubChem (CID 167269644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).