9,9-dimethyl-5-[2-[2-(4-naphthalen-2-ylphenyl)quinazolin-4-yl]phenyl]xanthene-4-carbonitrile

C46H31N3O — CID 163595980

IUPAC9,9-dimethyl-5-[2-[2-(4-naphthalen-2-ylphenyl)quinazolin-4-yl]phenyl]xanthene-4-carbonitrile
SMILESCC1(C)c2cccc(C#N)c2Oc2c(-c3ccccc3-c3nc(-c4ccc(-c5ccc6ccccc6c5)cc4)nc4ccccc34)cccc21
InChIInChI=1S/C46H31N3O/c1-46(2)39-18-9-13-34(28-47)43(39)50-44-37(17-10-19-40(44)46)35-14-5-6-15-36(35)42-38-16-7-8-20-41(38)48-45(49-42)31-24-21-30(22-25-31)33-26-23-29-11-3-4-12-32(29)27-33/h3-27H,1-2H3
InChIKeyGTLJCOICNLJPAX-UHFFFAOYSA-N
MW641.77 g/mol
LogP11.75
Rot. Bonds4

About 9,9-dimethyl-5-[2-[2-(4-naphthalen-2-ylphenyl)quinazolin-4-yl]phenyl]xanthene-4-carbonitrile

9,9-dimethyl-5-[2-[2-(4-naphthalen-2-ylphenyl)quinazolin-4-yl]phenyl]xanthene-4-carbonitrile (PubChem CID 163595980) has the molecular formula C46H31N3O and a molecular weight of 641.77 g/mol. Its IUPAC name is 9,9-dimethyl-5-[2-[2-(4-naphthalen-2-ylphenyl)quinazolin-4-yl]phenyl]xanthene-4-carbonitrile.

Molecular Properties

Compound Name9,9-dimethyl-5-[2-[2-(4-naphthalen-2-ylphenyl)quinazolin-4-yl]phenyl]xanthene-4-carbonitrile
PubChem CID163595980
Molecular FormulaC46H31N3O
Molecular Weight641.77 g/mol
Exact Mass641.25
IUPAC Name9,9-dimethyl-5-[2-[2-(4-naphthalen-2-ylphenyl)quinazolin-4-yl]phenyl]xanthene-4-carbonitrile
SMILESCC1(C)c2cccc(C#N)c2Oc2c(-c3ccccc3-c3nc(-c4ccc(-c5ccc6ccccc6c5)cc4)nc4ccccc34)cccc21
InChIInChI=1S/C46H31N3O/c1-46(2)39-18-9-13-34(28-47)43(39)50-44-37(17-10-19-40(44)46)35-14-5-6-15-36(35)42-38-16-7-8-20-41(38)48-45(49-42)31-24-21-30(22-25-31)33-26-23-29-11-3-4-12-32(29)27-33/h3-27H,1-2H3
InChIKeyGTLJCOICNLJPAX-UHFFFAOYSA-N
XLogP11.75
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.77
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9,9-dimethyl-8-[2-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]phenyl]thioxanthene-1-carbonitrile
CID 163428416
9,9-dimethyl-6-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]xanthene-4-carbonitrile
CID 163915506
2-[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-fluoranthen-3-ylquinazoline
CID 163568629
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
4-[4-(9,9-dimethylxanthen-4-yl)phenyl]-2-phenylquinazoline
CID 166908672
2-(9,9-dimethylfluoren-2-yl)-4-(4-naphtho[1,2-b][1]benzofuran-3-ylphenyl)quinazoline;2-(3,5-diphenylphenyl)-4-(4-naphtho[1,2-b][1]benzofuran-3-ylphenyl)quinazoline;2-(4-naphthalen-2-ylphenyl)-4-(4-naphtho[1,2-b][1]benzofuran-3-ylphenyl)quinazoline
CID 157220046
9,9-dimethyl-7-(2-naphthalen-2-ylquinazolin-4-yl)xanthene-2-carbonitrile
CID 163981227
9,9-dimethyl-7-[4-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]fluorene-4-carbonitrile
CID 162775710
4-(3-dibenzofuran-2-yl-5-naphthalen-2-ylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171582676
4-[4-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-6-(4-naphthalen-2-ylphenyl)-2-phenylpyrimidine
CID 168779099
2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-fluoranthen-3-ylquinazoline
CID 166908242
9,9-dimethyl-N-[4-(4-naphtho[2,3-b][1]benzofuran-1-ylquinazolin-2-yl)phenyl]-N-phenylfluoren-2-amine
CID 166511482

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-5-[2-[2-(4-naphthalen-2-ylphenyl)quinazolin-4-yl]phenyl]xanthene-4-carbonitrile?
The IUPAC name of 9,9-dimethyl-5-[2-[2-(4-naphthalen-2-ylphenyl)quinazolin-4-yl]phenyl]xanthene-4-carbonitrile (CID 163595980) is 9,9-dimethyl-5-[2-[2-(4-naphthalen-2-ylphenyl)quinazolin-4-yl]phenyl]xanthene-4-carbonitrile.
What is the SMILES notation for 9,9-dimethyl-5-[2-[2-(4-naphthalen-2-ylphenyl)quinazolin-4-yl]phenyl]xanthene-4-carbonitrile?
The canonical SMILES for 9,9-dimethyl-5-[2-[2-(4-naphthalen-2-ylphenyl)quinazolin-4-yl]phenyl]xanthene-4-carbonitrile is CC1(C)c2cccc(C#N)c2Oc2c(-c3ccccc3-c3nc(-c4ccc(-c5ccc6ccccc6c5)cc4)nc4ccccc34)cccc21.
What is the InChIKey of 9,9-dimethyl-5-[2-[2-(4-naphthalen-2-ylphenyl)quinazolin-4-yl]phenyl]xanthene-4-carbonitrile?
The InChIKey is GTLJCOICNLJPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3O/c1-46(2)39-18-9-13-34(28-47)43(39)50-44-37(17-10-19-40(44)46)35-14-5-6-15-36(35)42-38-16-7-8-20-41(38)48-45(49-42)31-24-21-30(22-25-31)33-26-23-29-11-3-4-12-32(29)27-33/h3-27H,1-2H3.
What are the key properties of 9,9-dimethyl-5-[2-[2-(4-naphthalen-2-ylphenyl)quinazolin-4-yl]phenyl]xanthene-4-carbonitrile?
9,9-dimethyl-5-[2-[2-(4-naphthalen-2-ylphenyl)quinazolin-4-yl]phenyl]xanthene-4-carbonitrile has a molecular weight of 641.77 g/mol, XLogP of 11.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-5-[2-[2-(4-naphthalen-2-ylphenyl)quinazolin-4-yl]phenyl]xanthene-4-carbonitrile is sourced from PubChem (CID 163595980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).