2-[8'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile

C44H34N4 — CID 168798451

IUPAC2-[8'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc2c(c1)-c1cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C44H34N4/c45-26-32-14-7-8-15-35(32)31-18-19-39-38(25-31)36-16-9-17-37(40(36)44(39)33-21-27-20-28(23-33)24-34(44)22-27)43-47-41(29-10-3-1-4-11-29)46-42(48-43)30-12-5-2-6-13-30/h1-19,25,27-28,33-34H,20-24H2
InChIKeyAFRSEGSPPDBMBX-UHFFFAOYSA-N
MW618.78 g/mol
LogP10.13
Rot. Bonds4

About 2-[8'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile

2-[8'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile (PubChem CID 168798451) has the molecular formula C44H34N4 and a molecular weight of 618.78 g/mol. Its IUPAC name is 2-[8'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile.

Molecular Properties

Compound Name2-[8'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile
PubChem CID168798451
Molecular FormulaC44H34N4
Molecular Weight618.78 g/mol
Exact Mass618.28
IUPAC Name2-[8'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc2c(c1)-c1cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C44H34N4/c45-26-32-14-7-8-15-35(32)31-18-19-39-38(25-31)36-16-9-17-37(40(36)44(39)33-21-27-20-28(23-33)24-34(44)22-27)43-47-41(29-10-3-1-4-11-29)46-42(48-43)30-12-5-2-6-13-30/h1-19,25,27-28,33-34H,20-24H2
InChIKeyAFRSEGSPPDBMBX-UHFFFAOYSA-N
XLogP10.13
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8'-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-carbonitrile
CID 168798674
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
CID 166017919
CID 166017919
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
7'-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile
CID 168798677
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'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile
CID 168798400
2-[4-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 168803630
2-naphthalen-2-yl-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-8'-yl-1,3,5-triazine
CID 167353705
8'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-c]pyridine]
CID 167268553
2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine
CID 167353503
7'-[3-(2,6-diphenyl-4-pyridinyl)phenyl]spiro[adamantane-2,9'-fluorene]-1'-carbonitrile
CID 168798424

Frequently Asked Questions

What is the IUPAC name of 2-[8'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile?
The IUPAC name of 2-[8'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile (CID 168798451) is 2-[8'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile.
What is the SMILES notation for 2-[8'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile?
The canonical SMILES for 2-[8'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile is N#Cc1ccccc1-c1ccc2c(c1)-c1cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c1C21C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[8'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile?
The InChIKey is AFRSEGSPPDBMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N4/c45-26-32-14-7-8-15-35(32)31-18-19-39-38(25-31)36-16-9-17-37(40(36)44(39)33-21-27-20-28(23-33)24-34(44)22-27)43-47-41(29-10-3-1-4-11-29)46-42(48-43)30-12-5-2-6-13-30/h1-19,25,27-28,33-34H,20-24H2.
What are the key properties of 2-[8'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile?
2-[8'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile has a molecular weight of 618.78 g/mol, XLogP of 10.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile is sourced from PubChem (CID 168798451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).