9,9-dimethyl-6-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]xanthene-2-carbonitrile

C43H30N4O — CID 163596368

IUPAC9,9-dimethyl-6-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]xanthene-2-carbonitrile
SMILESCC1(C)c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5-c5ccccc5)n4)cc3)cc2Oc2ccc(C#N)cc21
InChIInChI=1S/C43H30N4O/c1-43(2)36-23-22-33(26-39(36)48-38-24-17-28(27-44)25-37(38)43)29-18-20-32(21-19-29)41-45-40(31-13-7-4-8-14-31)46-42(47-41)35-16-10-9-15-34(35)30-11-5-3-6-12-30/h3-26H,1-2H3
InChIKeyGTUBCWAYDZPMSW-UHFFFAOYSA-N
MW618.74 g/mol
LogP10.51
Rot. Bonds5

About 9,9-dimethyl-6-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]xanthene-2-carbonitrile

9,9-dimethyl-6-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]xanthene-2-carbonitrile (PubChem CID 163596368) has the molecular formula C43H30N4O and a molecular weight of 618.74 g/mol. Its IUPAC name is 9,9-dimethyl-6-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]xanthene-2-carbonitrile.

Molecular Properties

Compound Name9,9-dimethyl-6-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]xanthene-2-carbonitrile
PubChem CID163596368
Molecular FormulaC43H30N4O
Molecular Weight618.74 g/mol
Exact Mass618.24
IUPAC Name9,9-dimethyl-6-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]xanthene-2-carbonitrile
SMILESCC1(C)c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5-c5ccccc5)n4)cc3)cc2Oc2ccc(C#N)cc21
InChIInChI=1S/C43H30N4O/c1-43(2)36-23-22-33(26-39(36)48-38-24-17-28(27-44)25-37(38)43)29-18-20-32(21-19-29)41-45-40(31-13-7-4-8-14-31)46-42(47-41)35-16-10-9-15-34(35)30-11-5-3-6-12-30/h3-26H,1-2H3
InChIKeyGTUBCWAYDZPMSW-UHFFFAOYSA-N
XLogP10.51
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-dimethylfluorene-2-carbonitrile;methane
CID 160828918
5-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9-dimethylxanthene-2-carbonitrile
CID 163862024
2-[4-(8,8-dimethylindeno[1,2-a]oxanthren-2-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 138575901
7-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylxanthene-3-carbonitrile
CID 163425591
6-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 162776047
9,9-dimethyl-6-[3-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-2-carbonitrile
CID 162775792
4-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylxanthen-3-yl)-1,3,5-triazin-2-yl]benzonitrile
CID 166031204
5-[4-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]benzene-1,3-dicarbonitrile
CID 146362516
3-[3-[4-phenyl-6-[2-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174364340
4-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163567648
4-[4-[7'-[4-[4-[4-[4-[3-[7'-(4-cyanophenyl)spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]benzonitrile
CID 146362742
6'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile
CID 146362571

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-6-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]xanthene-2-carbonitrile?
The IUPAC name of 9,9-dimethyl-6-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]xanthene-2-carbonitrile (CID 163596368) is 9,9-dimethyl-6-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]xanthene-2-carbonitrile.
What is the SMILES notation for 9,9-dimethyl-6-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]xanthene-2-carbonitrile?
The canonical SMILES for 9,9-dimethyl-6-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]xanthene-2-carbonitrile is CC1(C)c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5-c5ccccc5)n4)cc3)cc2Oc2ccc(C#N)cc21.
What is the InChIKey of 9,9-dimethyl-6-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]xanthene-2-carbonitrile?
The InChIKey is GTUBCWAYDZPMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N4O/c1-43(2)36-23-22-33(26-39(36)48-38-24-17-28(27-44)25-37(38)43)29-18-20-32(21-19-29)41-45-40(31-13-7-4-8-14-31)46-42(47-41)35-16-10-9-15-34(35)30-11-5-3-6-12-30/h3-26H,1-2H3.
What are the key properties of 9,9-dimethyl-6-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]xanthene-2-carbonitrile?
9,9-dimethyl-6-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]xanthene-2-carbonitrile has a molecular weight of 618.74 g/mol, XLogP of 10.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-6-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]xanthene-2-carbonitrile is sourced from PubChem (CID 163596368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).