2-[3-[4-[3-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile

C53H44N4 — CID 166017826

IUPAC2-[3-[4-[3-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESCC1(C)c2ccccc2C2(c3cc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6cccc(-c7ccccc7C#N)c6)n5)c4)ccc31)C1CC3CC(C1)CC2C3
InChIInChI=1S/C53H44N4/c1-52(2)45-20-8-9-21-47(45)53(42-25-33-24-34(27-42)28-43(53)26-33)48-31-37(22-23-46(48)52)36-15-10-17-39(29-36)50-55-49(35-12-4-3-5-13-35)56-51(57-50)40-18-11-16-38(30-40)44-19-7-6-14-41(44)32-54/h3-23,29-31,33-34,42-43H,24-28H2,1-2H3
InChIKeyKAQHZURDBPHKHB-UHFFFAOYSA-N
MW736.96 g/mol
LogP12.46
Rot. Bonds5

About 2-[3-[4-[3-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile

2-[3-[4-[3-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 166017826) has the molecular formula C53H44N4 and a molecular weight of 736.96 g/mol. Its IUPAC name is 2-[3-[4-[3-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-[4-[3-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
PubChem CID166017826
Molecular FormulaC53H44N4
Molecular Weight736.96 g/mol
Exact Mass736.36
IUPAC Name2-[3-[4-[3-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESCC1(C)c2ccccc2C2(c3cc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6cccc(-c7ccccc7C#N)c6)n5)c4)ccc31)C1CC3CC(C1)CC2C3
InChIInChI=1S/C53H44N4/c1-52(2)45-20-8-9-21-47(45)53(42-25-33-24-34(27-42)28-43(53)26-33)48-31-37(22-23-46(48)52)36-15-10-17-39(29-36)50-55-49(35-12-4-3-5-13-35)56-51(57-50)40-18-11-16-38(30-40)44-19-7-6-14-41(44)32-54/h3-23,29-31,33-34,42-43H,24-28H2,1-2H3
InChIKeyKAQHZURDBPHKHB-UHFFFAOYSA-N
XLogP12.46
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.96
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 166017919
CID 166017919
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
2-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 166017889
2-[3-(9',9'-dimethylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 166017797
2-[8'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile
CID 168798451
2-[3-[3-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 166018181
2-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 166017953
7'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile
CID 168798400
2-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 166017794
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-[3-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164819047
2'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7'-naphthalen-1-ylspiro[adamantane-2,9'-fluorene]-4'-carbonitrile
CID 168798544

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The IUPAC name of 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) is 2-[3-[4-[3-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 2-[3-[4-[3-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 2-[3-[4-[3-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is CC1(C)c2ccccc2C2(c3cc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6cccc(-c7ccccc7C#N)c6)n5)c4)ccc31)C1CC3CC(C1)CC2C3.
What is the InChIKey of 2-[3-[4-[3-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The InChIKey is KAQHZURDBPHKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H44N4/c1-52(2)45-20-8-9-21-47(45)53(42-25-33-24-34(27-42)28-43(53)26-33)48-31-37(22-23-46(48)52)36-15-10-17-39(29-36)50-55-49(35-12-4-3-5-13-35)56-51(57-50)40-18-11-16-38(30-40)44-19-7-6-14-41(44)32-54/h3-23,29-31,33-34,42-43H,24-28H2,1-2H3.
What are the key properties of 2-[3-[4-[3-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
2-[3-[4-[3-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 736.96 g/mol, XLogP of 12.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 166017826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).