3-[4-(9,9-dimethyl-7-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-ylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile

C57H44N4 — CID 167353852

IUPAC3-[4-(9,9-dimethyl-7-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-ylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
SMILESCC1(C)c2cc(-c3ccc4c(c3)-c3c(ccc5ccccc35)C43C4CC5CC(C4)CC3C5)ccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(C#N)c4)n3)cc21
InChIInChI=1S/C57H44N4/c1-56(2)50-30-39(38-18-21-48-47(29-38)52-44-14-7-6-10-36(44)17-22-49(52)57(48)42-25-34-23-35(27-42)28-43(57)26-34)15-19-45(50)46-20-16-41(31-51(46)56)55-60-53(37-11-4-3-5-12-37)59-54(61-55)40-13-8-9-33(24-40)32-58/h3-22,24,29-31,34-35,42-43H,23,25-28H2,1-2H3
InChIKeyVUOMSUXKOXGPDK-UHFFFAOYSA-N
MW785.01 g/mol
LogP13.59
Rot. Bonds4

About 3-[4-(9,9-dimethyl-7-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-ylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile

3-[4-(9,9-dimethyl-7-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-ylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 167353852) has the molecular formula C57H44N4 and a molecular weight of 785.01 g/mol. Its IUPAC name is 3-[4-(9,9-dimethyl-7-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-ylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(9,9-dimethyl-7-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-ylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
PubChem CID167353852
Molecular FormulaC57H44N4
Molecular Weight785.01 g/mol
Exact Mass784.36
IUPAC Name3-[4-(9,9-dimethyl-7-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-ylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
SMILESCC1(C)c2cc(-c3ccc4c(c3)-c3c(ccc5ccccc35)C43C4CC5CC(C4)CC3C5)ccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(C#N)c4)n3)cc21
InChIInChI=1S/C57H44N4/c1-56(2)50-30-39(38-18-21-48-47(29-38)52-44-14-7-6-10-36(44)17-22-49(52)57(48)42-25-34-23-35(27-42)28-43(57)26-34)15-19-45(50)46-20-16-41(31-51(46)56)55-60-53(37-11-4-3-5-12-37)59-54(61-55)40-13-8-9-33(24-40)32-58/h3-22,24,29-31,34-35,42-43H,23,25-28H2,1-2H3
InChIKeyVUOMSUXKOXGPDK-UHFFFAOYSA-N
XLogP13.59
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.01
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-(9,9-dimethyl-7-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-ylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile with MolForge

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Related Compounds

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-naphthalen-2-yl-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine
CID 167353943
7'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile
CID 168798400
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
2-[3-(9',9'-dimethylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 166017797
7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-2'-carbonitrile
CID 168798437
2-[3-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]phenyl]-4-[3-[9,9-dimethyl-7-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluoren-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 167056770
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(4-spiro[adamantane-2,7'-benzo[g]fluorene]-8'-ylphenyl)-1,3,5-triazine
CID 167353660
2,4-diphenyl-6-[3-(3-spiro[adamantane-2,7'-benzo[g]fluorene]-8'-ylphenyl)phenyl]-1,3,5-triazine
CID 167353965
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
2-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150871
2-(7,7-dimethylbenzo[g]fluoren-9-yl)-4,6-diphenyl-1,3,5-triazine
CID 130355546

Frequently Asked Questions

What is the IUPAC name of 3-[4-(9,9-dimethyl-7-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-ylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 3-[4-(9,9-dimethyl-7-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-ylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (CID 167353852) is 3-[4-(9,9-dimethyl-7-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-ylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-(9,9-dimethyl-7-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-ylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-(9,9-dimethyl-7-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-ylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is CC1(C)c2cc(-c3ccc4c(c3)-c3c(ccc5ccccc35)C43C4CC5CC(C4)CC3C5)ccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(C#N)c4)n3)cc21.
What is the InChIKey of 3-[4-(9,9-dimethyl-7-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-ylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is VUOMSUXKOXGPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H44N4/c1-56(2)50-30-39(38-18-21-48-47(29-38)52-44-14-7-6-10-36(44)17-22-49(52)57(48)42-25-34-23-35(27-42)28-43(57)26-34)15-19-45(50)46-20-16-41(31-51(46)56)55-60-53(37-11-4-3-5-12-37)59-54(61-55)40-13-8-9-33(24-40)32-58/h3-22,24,29-31,34-35,42-43H,23,25-28H2,1-2H3.
What are the key properties of 3-[4-(9,9-dimethyl-7-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-ylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
3-[4-(9,9-dimethyl-7-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-ylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 785.01 g/mol, XLogP of 13.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(9,9-dimethyl-7-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-ylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 167353852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).