9,9-dimethyl-8-[2-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]phenyl]thioxanthene-1-carbonitrile

C46H31N3S — CID 163428416

IUPAC9,9-dimethyl-8-[2-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]phenyl]thioxanthene-1-carbonitrile
SMILESCC1(C)c2c(C#N)cccc2Sc2cccc(-c3ccccc3-c3nc(-c4ccc(-c5ccc6ccccc6c5)cc4)c4ccccc4n3)c21
InChIInChI=1S/C46H31N3S/c1-46(2)42-34(28-47)13-9-19-40(42)50-41-20-10-17-36(43(41)46)35-14-5-6-15-37(35)45-48-39-18-8-7-16-38(39)44(49-45)31-24-21-30(22-25-31)33-26-23-29-11-3-4-12-32(29)27-33/h3-27H,1-2H3
InChIKeyAOMAAHIBBICYLY-UHFFFAOYSA-N
MW657.84 g/mol
LogP12.11
Rot. Bonds4

About 9,9-dimethyl-8-[2-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]phenyl]thioxanthene-1-carbonitrile

9,9-dimethyl-8-[2-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]phenyl]thioxanthene-1-carbonitrile (PubChem CID 163428416) has the molecular formula C46H31N3S and a molecular weight of 657.84 g/mol. Its IUPAC name is 9,9-dimethyl-8-[2-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]phenyl]thioxanthene-1-carbonitrile.

Molecular Properties

Compound Name9,9-dimethyl-8-[2-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]phenyl]thioxanthene-1-carbonitrile
PubChem CID163428416
Molecular FormulaC46H31N3S
Molecular Weight657.84 g/mol
Exact Mass657.22
IUPAC Name9,9-dimethyl-8-[2-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]phenyl]thioxanthene-1-carbonitrile
SMILESCC1(C)c2c(C#N)cccc2Sc2cccc(-c3ccccc3-c3nc(-c4ccc(-c5ccc6ccccc6c5)cc4)c4ccccc4n3)c21
InChIInChI=1S/C46H31N3S/c1-46(2)42-34(28-47)13-9-19-40(42)50-41-20-10-17-36(43(41)46)35-14-5-6-15-37(35)45-48-39-18-8-7-16-38(39)44(49-45)31-24-21-30(22-25-31)33-26-23-29-11-3-4-12-32(29)27-33/h3-27H,1-2H3
InChIKeyAOMAAHIBBICYLY-UHFFFAOYSA-N
XLogP12.11
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.84
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9,9-dimethyl-5-[2-[2-(4-naphthalen-2-ylphenyl)quinazolin-4-yl]phenyl]xanthene-4-carbonitrile
CID 163595980
9,9-dimethyl-2-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]thioxanthene-3-carbonitrile
CID 163512881
4-[4-[2-(9,9-dimethylthioxanthen-1-yl)phenyl]phenyl]-2-phenylquinazoline
CID 166908532
3-[4-[4-phenyl-6-[2-[2-[2-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174309042
2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-phenylquinazoline
CID 166908324
2-(9,9-dimethylthioxanthen-4-yl)-4-phenylquinazoline
CID 166908757
9,9-dimethyl-7-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]thioxanthene-1-carbonitrile
CID 163919051
2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-fluoranthen-3-ylquinazoline
CID 166908242
2-[3,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile
CID 170215168
9,9-dimethyl-6-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]thioxanthene-1-carbonitrile
CID 163537216
2,3-bis[3-(4-phenylquinazolin-2-yl)phenyl]benzonitrile
CID 169297005
2-phenanthren-1-yl-4-(4-phenylphenyl)quinazoline
CID 118487412

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-8-[2-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]phenyl]thioxanthene-1-carbonitrile?
The IUPAC name of 9,9-dimethyl-8-[2-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]phenyl]thioxanthene-1-carbonitrile (CID 163428416) is 9,9-dimethyl-8-[2-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]phenyl]thioxanthene-1-carbonitrile.
What is the SMILES notation for 9,9-dimethyl-8-[2-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]phenyl]thioxanthene-1-carbonitrile?
The canonical SMILES for 9,9-dimethyl-8-[2-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]phenyl]thioxanthene-1-carbonitrile is CC1(C)c2c(C#N)cccc2Sc2cccc(-c3ccccc3-c3nc(-c4ccc(-c5ccc6ccccc6c5)cc4)c4ccccc4n3)c21.
What is the InChIKey of 9,9-dimethyl-8-[2-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]phenyl]thioxanthene-1-carbonitrile?
The InChIKey is AOMAAHIBBICYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3S/c1-46(2)42-34(28-47)13-9-19-40(42)50-41-20-10-17-36(43(41)46)35-14-5-6-15-37(35)45-48-39-18-8-7-16-38(39)44(49-45)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-8-[2-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]phenyl]thioxanthene-1-carbonitrile?
9,9-dimethyl-8-[2-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]phenyl]thioxanthene-1-carbonitrile has a molecular weight of 657.84 g/mol, XLogP of 12.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-8-[2-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]phenyl]thioxanthene-1-carbonitrile is sourced from PubChem (CID 163428416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).