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

C42H29N3O — CID 163621824

IUPAC9,9-dimethyl-1-[3-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]xanthene-2-carbonitrile
SMILESCC1(C)c2ccccc2Oc2ccc(C#N)c(-c3cccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc5ccccc45)c3)c21
InChIInChI=1S/C42H29N3O/c1-42(2)34-16-7-9-18-36(34)46-37-24-23-32(26-43)38(39(37)42)30-13-10-14-31(25-30)40-33-15-6-8-17-35(33)44-41(45-40)29-21-19-28(20-22-29)27-11-4-3-5-12-27/h3-25H,1-2H3
InChIKeyHOTFOJKGPYTOOD-UHFFFAOYSA-N
MW591.71 g/mol
LogP10.60
Rot. Bonds4

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

9,9-dimethyl-1-[3-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]xanthene-2-carbonitrile (PubChem CID 163621824) has the molecular formula C42H29N3O and a molecular weight of 591.71 g/mol. Its IUPAC name is 9,9-dimethyl-1-[3-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]xanthene-2-carbonitrile.

Molecular Properties

Compound Name9,9-dimethyl-1-[3-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]xanthene-2-carbonitrile
PubChem CID163621824
Molecular FormulaC42H29N3O
Molecular Weight591.71 g/mol
Exact Mass591.23
IUPAC Name9,9-dimethyl-1-[3-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]xanthene-2-carbonitrile
SMILESCC1(C)c2ccccc2Oc2ccc(C#N)c(-c3cccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc5ccccc45)c3)c21
InChIInChI=1S/C42H29N3O/c1-42(2)34-16-7-9-18-36(34)46-37-24-23-32(26-43)38(39(37)42)30-13-10-14-31(25-30)40-33-15-6-8-17-35(33)44-41(45-40)29-21-19-28(20-22-29)27-11-4-3-5-12-27/h3-25H,1-2H3
InChIKeyHOTFOJKGPYTOOD-UHFFFAOYSA-N
XLogP10.60
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-phenylquinazoline
CID 166908596
4-[3-[4-(9,9-diphenylxanthen-2-yl)phenyl]phenyl]-2-phenylquinazoline
CID 166914768
9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile
CID 163723594
2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4-phenylquinazoline
CID 138574124
9,9-dimethyl-2-[2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile
CID 163897930
4-[4-(9,9-dimethylxanthen-4-yl)phenyl]-2-phenylquinazoline
CID 166908672
2-[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-fluoranthen-3-ylquinazoline
CID 163568629
9,9-dimethyl-7-(2-naphthalen-2-ylquinazolin-4-yl)xanthene-2-carbonitrile
CID 163981227
2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-(3-phenylphenyl)quinazoline;2-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-phenylquinazoline
CID 167612820
2-(10,10-dimethylspiro[anthracene-9,9'-xanthene]-2-yl)-4-phenylquinazoline
CID 166996088
2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4-phenylquinazoline
CID 138574402
3-phenyl-6-[3-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)phenyl]pyridazine;2-phenyl-4-[3-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)phenyl]quinazoline;4-phenyl-2-[4-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)phenyl]quinazoline;4-[2-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)phenyl]benzonitrile
CID 159360272

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-1-[3-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]xanthene-2-carbonitrile?
The IUPAC name of 9,9-dimethyl-1-[3-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]xanthene-2-carbonitrile (CID 163621824) is 9,9-dimethyl-1-[3-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]xanthene-2-carbonitrile.
What is the SMILES notation for 9,9-dimethyl-1-[3-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]xanthene-2-carbonitrile?
The canonical SMILES for 9,9-dimethyl-1-[3-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]xanthene-2-carbonitrile is CC1(C)c2ccccc2Oc2ccc(C#N)c(-c3cccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc5ccccc45)c3)c21.
What is the InChIKey of 9,9-dimethyl-1-[3-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]xanthene-2-carbonitrile?
The InChIKey is HOTFOJKGPYTOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N3O/c1-42(2)34-16-7-9-18-36(34)46-37-24-23-32(26-43)38(39(37)42)30-13-10-14-31(25-30)40-33-15-6-8-17-35(33)44-41(45-40)29-21-19-28(20-22-29)27-11-4-3-5-12-27/h3-25H,1-2H3.
What are the key properties of 9,9-dimethyl-1-[3-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]xanthene-2-carbonitrile?
9,9-dimethyl-1-[3-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]xanthene-2-carbonitrile has a molecular weight of 591.71 g/mol, XLogP of 10.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-1-[3-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]xanthene-2-carbonitrile is sourced from PubChem (CID 163621824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).