2-[3-[2-(9,9-dimethylfluoren-2-yl)-2-phenylethyl]phenyl]-4-naphtho[1,2-b][1]benzofuran-8-ylquinazoline

C53H38N2O — CID 156564230

IUPAC2-[3-[2-(9,9-dimethylfluoren-2-yl)-2-phenylethyl]phenyl]-4-naphtho[1,2-b][1]benzofuran-8-ylquinazoline
SMILESCC1(C)c2ccccc2-c2ccc(C(Cc3cccc(-c4nc(-c5ccc6oc7c8ccccc8ccc7c6c5)c5ccccc5n4)c3)c3ccccc3)cc21
InChIInChI=1S/C53H38N2O/c1-53(2)46-21-10-8-19-40(46)41-26-24-36(32-47(41)53)44(34-14-4-3-5-15-34)30-33-13-12-17-38(29-33)52-54-48-22-11-9-20-43(48)50(55-52)37-25-28-49-45(31-37)42-27-23-35-16-6-7-18-39(35)51(42)56-49/h3-29,31-32,44H,30H2,1-2H3
InChIKeyWHIIAGQSFCDPFV-UHFFFAOYSA-N
MW718.90 g/mol
LogP13.70
Rot. Bonds6

About 2-[3-[2-(9,9-dimethylfluoren-2-yl)-2-phenylethyl]phenyl]-4-naphtho[1,2-b][1]benzofuran-8-ylquinazoline

2-[3-[2-(9,9-dimethylfluoren-2-yl)-2-phenylethyl]phenyl]-4-naphtho[1,2-b][1]benzofuran-8-ylquinazoline (PubChem CID 156564230) has the molecular formula C53H38N2O and a molecular weight of 718.90 g/mol. Its IUPAC name is 2-[3-[2-(9,9-dimethylfluoren-2-yl)-2-phenylethyl]phenyl]-4-naphtho[1,2-b][1]benzofuran-8-ylquinazoline.

Molecular Properties

Compound Name2-[3-[2-(9,9-dimethylfluoren-2-yl)-2-phenylethyl]phenyl]-4-naphtho[1,2-b][1]benzofuran-8-ylquinazoline
PubChem CID156564230
Molecular FormulaC53H38N2O
Molecular Weight718.90 g/mol
Exact Mass718.30
IUPAC Name2-[3-[2-(9,9-dimethylfluoren-2-yl)-2-phenylethyl]phenyl]-4-naphtho[1,2-b][1]benzofuran-8-ylquinazoline
SMILESCC1(C)c2ccccc2-c2ccc(C(Cc3cccc(-c4nc(-c5ccc6oc7c8ccccc8ccc7c6c5)c5ccccc5n4)c3)c3ccccc3)cc21
InChIInChI=1S/C53H38N2O/c1-53(2)46-21-10-8-19-40(46)41-26-24-36(32-47(41)53)44(34-14-4-3-5-15-34)30-33-13-12-17-38(29-33)52-54-48-22-11-9-20-43(48)50(55-52)37-25-28-49-45(31-37)42-27-23-35-16-6-7-18-39(35)51(42)56-49/h3-29,31-32,44H,30H2,1-2H3
InChIKeyWHIIAGQSFCDPFV-UHFFFAOYSA-N
XLogP13.70
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.90
LogP ≤ 513.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-dibenzofuran-1-yl-2-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-8-yl)quinazoline
CID 134217963
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
8-[10-[3-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 90433286
2-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-2-yl)-4-(9,9-dimethylfluoren-2-yl)quinazoline;4-[4-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-7-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-2-yl)-4-phenylquinazoline
CID 162102671
2-(9,9-dimethylfluoren-2-yl)-4-[8-(9,9-dimethylfluoren-1-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine
CID 146651225
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-[8-(9,9-dimethylfluoren-2-yl)naphtho[1,2-b][1]benzofuran-5-yl]-4,6-diphenyl-1,3,5-triazine
CID 176818482
N-[4-(4-naphtho[1,2-b][1]benzofuran-8-ylquinazolin-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 166511371
2-naphtho[1,2-b][1]benzofuran-9-yl-4-[3-(4-phenylphenyl)phenyl]quinazoline;vanadium
CID 142619055
4-[3-dibenzofuran-2-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine
CID 171583328
4-naphtho[1,2-b][1]benzofuran-2-yl-2-[4-(4-phenylphenyl)phenyl]quinazoline
CID 155326645
4-[3,5-di(dibenzofuran-2-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine;4-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 160795004

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(9,9-dimethylfluoren-2-yl)-2-phenylethyl]phenyl]-4-naphtho[1,2-b][1]benzofuran-8-ylquinazoline?
The IUPAC name of 2-[3-[2-(9,9-dimethylfluoren-2-yl)-2-phenylethyl]phenyl]-4-naphtho[1,2-b][1]benzofuran-8-ylquinazoline (CID 156564230) is 2-[3-[2-(9,9-dimethylfluoren-2-yl)-2-phenylethyl]phenyl]-4-naphtho[1,2-b][1]benzofuran-8-ylquinazoline.
What is the SMILES notation for 2-[3-[2-(9,9-dimethylfluoren-2-yl)-2-phenylethyl]phenyl]-4-naphtho[1,2-b][1]benzofuran-8-ylquinazoline?
The canonical SMILES for 2-[3-[2-(9,9-dimethylfluoren-2-yl)-2-phenylethyl]phenyl]-4-naphtho[1,2-b][1]benzofuran-8-ylquinazoline is CC1(C)c2ccccc2-c2ccc(C(Cc3cccc(-c4nc(-c5ccc6oc7c8ccccc8ccc7c6c5)c5ccccc5n4)c3)c3ccccc3)cc21.
What is the InChIKey of 2-[3-[2-(9,9-dimethylfluoren-2-yl)-2-phenylethyl]phenyl]-4-naphtho[1,2-b][1]benzofuran-8-ylquinazoline?
The InChIKey is WHIIAGQSFCDPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38N2O/c1-53(2)46-21-10-8-19-40(46)41-26-24-36(32-47(41)53)44(34-14-4-3-5-15-34)30-33-13-12-17-38(29-33)52-54-48-22-11-9-20-43(48)50(55-52)37-25-28-49-45(31-37)42-27-23-35-16-6-7-18-39(35)51(42)56-49/h3-29,31-32,44H,30H2,1-2H3.
What are the key properties of 2-[3-[2-(9,9-dimethylfluoren-2-yl)-2-phenylethyl]phenyl]-4-naphtho[1,2-b][1]benzofuran-8-ylquinazoline?
2-[3-[2-(9,9-dimethylfluoren-2-yl)-2-phenylethyl]phenyl]-4-naphtho[1,2-b][1]benzofuran-8-ylquinazoline has a molecular weight of 718.90 g/mol, XLogP of 13.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(9,9-dimethylfluoren-2-yl)-2-phenylethyl]phenyl]-4-naphtho[1,2-b][1]benzofuran-8-ylquinazoline is sourced from PubChem (CID 156564230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).