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

C45H37FN4 — CID 167268719

IUPAC7'-[4-(9,9-dimethylfluoren-2-yl)-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine]
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4cccc(F)c4)nc(-c4ccc5c(c4)C4(c6cnccc6-5)C5CC6CC(C5)CC4C6)n3)cc21
InChIInChI=1S/C45H37FN4/c1-44(2)37-9-4-3-8-33(37)34-12-10-28(22-38(34)44)42-48-41(27-6-5-7-32(46)21-27)49-43(50-42)29-11-13-35-36-14-15-47-24-40(36)45(39(35)23-29)30-17-25-16-26(19-30)20-31(45)18-25/h3-15,21-26,30-31H,16-20H2,1-2H3
InChIKeyDHHKKAWGVSQGBM-UHFFFAOYSA-N
MW652.82 g/mol
LogP10.44
Rot. Bonds3

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

7'-[4-(9,9-dimethylfluoren-2-yl)-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine] (PubChem CID 167268719) has the molecular formula C45H37FN4 and a molecular weight of 652.82 g/mol. Its IUPAC name is 7'-[4-(9,9-dimethylfluoren-2-yl)-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine].

Molecular Properties

Compound Name7'-[4-(9,9-dimethylfluoren-2-yl)-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine]
PubChem CID167268719
Molecular FormulaC45H37FN4
Molecular Weight652.82 g/mol
Exact Mass652.30
IUPAC Name7'-[4-(9,9-dimethylfluoren-2-yl)-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine]
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4cccc(F)c4)nc(-c4ccc5c(c4)C4(c6cnccc6-5)C5CC6CC(C5)CC4C6)n3)cc21
InChIInChI=1S/C45H37FN4/c1-44(2)37-9-4-3-8-33(37)34-12-10-28(22-38(34)44)42-48-41(27-6-5-7-32(46)21-27)49-43(50-42)29-11-13-35-36-14-15-47-24-40(36)45(39(35)23-29)30-17-25-16-26(19-30)20-31(45)18-25/h3-15,21-26,30-31H,16-20H2,1-2H3
InChIKeyDHHKKAWGVSQGBM-UHFFFAOYSA-N
XLogP10.44
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.82
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7'-[4-(9,9-dimethylfluoren-2-yl)-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine] with MolForge

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Related Compounds

2-[4-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-2'-yl-1,3,5-triazine
CID 156561346
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
CID 167353637
5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-c]pyridine]
CID 167268499
8'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-c]pyridine]
CID 167268553
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine
CID 167353704
2-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 166017889
5'-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine]
CID 167270013
2-[6'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168803520
2-[1'-(9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene]-3'-yl]-4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazine
CID 168803943
N-(3-fluorophenyl)-9,9-dimethyl-N-(2-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)fluoren-2-amine
CID 168734127
2-[6-[7'-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]spiro[adamantane-2,9'-fluorene]-2'-yl]-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine
CID 164818946
2-[3-[4-[3-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 166017826

Frequently Asked Questions

What is the IUPAC name of 7'-[4-(9,9-dimethylfluoren-2-yl)-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine]?
The IUPAC name of 7'-[4-(9,9-dimethylfluoren-2-yl)-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine] (CID 167268719) is 7'-[4-(9,9-dimethylfluoren-2-yl)-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine].
What is the SMILES notation for 7'-[4-(9,9-dimethylfluoren-2-yl)-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine]?
The canonical SMILES for 7'-[4-(9,9-dimethylfluoren-2-yl)-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine] is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4cccc(F)c4)nc(-c4ccc5c(c4)C4(c6cnccc6-5)C5CC6CC(C5)CC4C6)n3)cc21.
What is the InChIKey of 7'-[4-(9,9-dimethylfluoren-2-yl)-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine]?
The InChIKey is DHHKKAWGVSQGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37FN4/c1-44(2)37-9-4-3-8-33(37)34-12-10-28(22-38(34)44)42-48-41(27-6-5-7-32(46)21-27)49-43(50-42)29-11-13-35-36-14-15-47-24-40(36)45(39(35)23-29)30-17-25-16-26(19-30)20-31(45)18-25/h3-15,21-26,30-31H,16-20H2,1-2H3.
What are the key properties of 7'-[4-(9,9-dimethylfluoren-2-yl)-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine]?
7'-[4-(9,9-dimethylfluoren-2-yl)-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine] has a molecular weight of 652.82 g/mol, XLogP of 10.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-[4-(9,9-dimethylfluoren-2-yl)-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]spiro[adamantane-2,9'-indeno[2,1-c]pyridine] is sourced from PubChem (CID 167268719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).