7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-2'-carbonitrile

C54H40N4 — CID 168798437

IUPAC7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-2'-carbonitrile
SMILESN#Cc1cc(-c2cccc3ccccc23)c2c(c1)C1(c3cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)ccc3-2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C54H40N4/c55-32-35-29-47(45-17-9-15-37-10-7-8-16-44(37)45)50-46-23-22-41(31-48(46)54(49(50)30-35)42-25-33-24-34(27-42)28-43(54)26-33)36-18-20-40(21-19-36)53-57-51(38-11-3-1-4-12-38)56-52(58-53)39-13-5-2-6-14-39/h1-23,29-31,33-34,42-43H,24-28H2
InChIKeySBIZGNSJEMIWLA-UHFFFAOYSA-N
MW744.94 g/mol
LogP12.95
Rot. Bonds5

About 7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-2'-carbonitrile

7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-2'-carbonitrile (PubChem CID 168798437) has the molecular formula C54H40N4 and a molecular weight of 744.94 g/mol. Its IUPAC name is 7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-2'-carbonitrile.

Molecular Properties

Compound Name7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-2'-carbonitrile
PubChem CID168798437
Molecular FormulaC54H40N4
Molecular Weight744.94 g/mol
Exact Mass744.33
IUPAC Name7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-2'-carbonitrile
SMILESN#Cc1cc(-c2cccc3ccccc23)c2c(c1)C1(c3cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)ccc3-2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C54H40N4/c55-32-35-29-47(45-17-9-15-37-10-7-8-16-44(37)45)50-46-23-22-41(31-48(46)54(49(50)30-35)42-25-33-24-34(27-42)28-43(54)26-33)36-18-20-40(21-19-36)53-57-51(38-11-3-1-4-12-38)56-52(58-53)39-13-5-2-6-14-39/h1-23,29-31,33-34,42-43H,24-28H2
InChIKeySBIZGNSJEMIWLA-UHFFFAOYSA-N
XLogP12.95
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.94
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-4'-carbonitrile
CID 168798544
4-[7'-[4-(2-naphthalen-1-yl-6-phenyl-4-pyridinyl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]benzonitrile
CID 168798705
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-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]benzonitrile
CID 168798558
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'-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile
CID 168798677
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
2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine
CID 176794968
2-phenyl-4-(3-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353491
2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-9'-yl-1,3,5-triazine
CID 167353933
2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine
CID 167353503

Frequently Asked Questions

What is the IUPAC name of 7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-2'-carbonitrile?
The IUPAC name of 7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-2'-carbonitrile (CID 168798437) is 7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-2'-carbonitrile.
What is the SMILES notation for 7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-2'-carbonitrile?
The canonical SMILES for 7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-2'-carbonitrile is N#Cc1cc(-c2cccc3ccccc23)c2c(c1)C1(c3cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)ccc3-2)C2CC3CC(C2)CC1C3.
What is the InChIKey of 7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-2'-carbonitrile?
The InChIKey is SBIZGNSJEMIWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N4/c55-32-35-29-47(45-17-9-15-37-10-7-8-16-44(37)45)50-46-23-22-41(31-48(46)54(49(50)30-35)42-25-33-24-34(27-42)28-43(54)26-33)36-18-20-40(21-19-36)53-57-51(38-11-3-1-4-12-38)56-52(58-53)39-13-5-2-6-14-39/h1-23,29-31,33-34,42-43H,24-28H2.
What are the key properties of 7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-2'-carbonitrile?
7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-2'-carbonitrile has a molecular weight of 744.94 g/mol, XLogP of 12.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-2'-carbonitrile is sourced from PubChem (CID 168798437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).