2-[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-fluoranthen-3-ylquinazoline

C45H30N2O — CID 163568629

IUPAC2-[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-fluoranthen-3-ylquinazoline
SMILESCC1(C)c2ccccc2Oc2ccc(-c3ccc(-c4nc(-c5ccc6c7c(cccc57)-c5ccccc5-6)c5ccccc5n4)cc3)cc21
InChIInChI=1S/C45H30N2O/c1-45(2)37-15-6-8-17-40(37)48-41-25-22-29(26-38(41)45)27-18-20-28(21-19-27)44-46-39-16-7-5-12-36(39)43(47-44)35-24-23-34-31-11-4-3-10-30(31)32-13-9-14-33(35)42(32)34/h3-26H,1-2H3
InChIKeyFXIDGVATXSJDIY-UHFFFAOYSA-N
MW614.75 g/mol
LogP11.86
Rot. Bonds3

About 2-[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-fluoranthen-3-ylquinazoline

2-[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-fluoranthen-3-ylquinazoline (PubChem CID 163568629) has the molecular formula C45H30N2O and a molecular weight of 614.75 g/mol. Its IUPAC name is 2-[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-fluoranthen-3-ylquinazoline.

Molecular Properties

Compound Name2-[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-fluoranthen-3-ylquinazoline
PubChem CID163568629
Molecular FormulaC45H30N2O
Molecular Weight614.75 g/mol
Exact Mass614.24
IUPAC Name2-[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-fluoranthen-3-ylquinazoline
SMILESCC1(C)c2ccccc2Oc2ccc(-c3ccc(-c4nc(-c5ccc6c7c(cccc57)-c5ccccc5-6)c5ccccc5n4)cc3)cc21
InChIInChI=1S/C45H30N2O/c1-45(2)37-15-6-8-17-40(37)48-41-25-22-29(26-38(41)45)27-18-20-28(21-19-27)44-46-39-16-7-5-12-36(39)43(47-44)35-24-23-34-31-11-4-3-10-30(31)32-13-9-14-33(35)42(32)34/h3-26H,1-2H3
InChIKeyFXIDGVATXSJDIY-UHFFFAOYSA-N
XLogP11.86
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-phenylquinazoline
CID 166908596
2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-fluoranthen-3-ylquinazoline
CID 166908242
4-[4-(9,9-dimethylxanthen-4-yl)phenyl]-2-phenylquinazoline
CID 166908672
4-(4-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)quinazoline
CID 139306744
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-[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
4-[3-[4-(9,9-diphenylxanthen-2-yl)phenyl]phenyl]-2-phenylquinazoline
CID 166914768
15-(9,9-dimethylfluoren-2-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 129297128
4-(9,9-dimethylxanthen-2-yl)-N-[4-(9,9-dimethylxanthen-2-yl)phenyl]-N-[4-(2-naphthalen-1-ylphenyl)phenyl]aniline
CID 90365606
2-(10,10-dimethylspiro[anthracene-9,9'-xanthene]-2-yl)-4-phenylquinazoline
CID 166996088
9,9-dimethyl-5-[2-[2-(4-naphthalen-2-ylphenyl)quinazolin-4-yl]phenyl]xanthene-4-carbonitrile
CID 163595980
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-fluoranthen-3-ylquinazoline?
The IUPAC name of 2-[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-fluoranthen-3-ylquinazoline (CID 163568629) is 2-[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-fluoranthen-3-ylquinazoline.
What is the SMILES notation for 2-[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-fluoranthen-3-ylquinazoline?
The canonical SMILES for 2-[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-fluoranthen-3-ylquinazoline is CC1(C)c2ccccc2Oc2ccc(-c3ccc(-c4nc(-c5ccc6c7c(cccc57)-c5ccccc5-6)c5ccccc5n4)cc3)cc21.
What is the InChIKey of 2-[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-fluoranthen-3-ylquinazoline?
The InChIKey is FXIDGVATXSJDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N2O/c1-45(2)37-15-6-8-17-40(37)48-41-25-22-29(26-38(41)45)27-18-20-28(21-19-27)44-46-39-16-7-5-12-36(39)43(47-44)35-24-23-34-31-11-4-3-10-30(31)32-13-9-14-33(35)42(32)34/h3-26H,1-2H3.
What are the key properties of 2-[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-fluoranthen-3-ylquinazoline?
2-[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-fluoranthen-3-ylquinazoline has a molecular weight of 614.75 g/mol, XLogP of 11.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-fluoranthen-3-ylquinazoline is sourced from PubChem (CID 163568629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).