2-[4-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]phenyl]-4,5-dihydro-1,3-benzoxazole

C52H37NO — CID 89024209

IUPAC2-[4-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]phenyl]-4,5-dihydro-1,3-benzoxazole
SMILESCC1(C)c2ccccc2-c2c1cc(-c1c3ccccc3c(-c3ccccc3)c3ccc(-c4ccc(-c5nc6c(o5)C=CCC6)cc4)cc13)c1ccccc21
InChIInChI=1S/C52H37NO/c1-52(2)44-21-11-10-20-41(44)50-37-17-7-6-16-36(37)43(31-45(50)52)49-39-19-9-8-18-38(39)48(33-14-4-3-5-15-33)40-29-28-35(30-42(40)49)32-24-26-34(27-25-32)51-53-46-22-12-13-23-47(46)54-51/h3-11,13-21,23-31H,12,22H2,1-2H3
InChIKeyXTMOOTKJUUETAF-UHFFFAOYSA-N
MW691.87 g/mol
LogP14.07
Rot. Bonds4

About 2-[4-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]phenyl]-4,5-dihydro-1,3-benzoxazole

2-[4-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]phenyl]-4,5-dihydro-1,3-benzoxazole (PubChem CID 89024209) has the molecular formula C52H37NO and a molecular weight of 691.87 g/mol. Its IUPAC name is 2-[4-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]phenyl]-4,5-dihydro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]phenyl]-4,5-dihydro-1,3-benzoxazole
PubChem CID89024209
Molecular FormulaC52H37NO
Molecular Weight691.87 g/mol
Exact Mass691.29
IUPAC Name2-[4-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]phenyl]-4,5-dihydro-1,3-benzoxazole
SMILESCC1(C)c2ccccc2-c2c1cc(-c1c3ccccc3c(-c3ccccc3)c3ccc(-c4ccc(-c5nc6c(o5)C=CCC6)cc4)cc13)c1ccccc21
InChIInChI=1S/C52H37NO/c1-52(2)44-21-11-10-20-41(44)50-37-17-7-6-16-36(37)43(31-45(50)52)49-39-19-9-8-18-38(39)48(33-14-4-3-5-15-33)40-29-28-35(30-42(40)49)32-24-26-34(27-25-32)51-53-46-22-12-13-23-47(46)54-51/h3-11,13-21,23-31H,12,22H2,1-2H3
InChIKeyXTMOOTKJUUETAF-UHFFFAOYSA-N
XLogP14.07
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.87
LogP ≤ 514.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[4-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]phenyl]-phenylmethanone
CID 89024086
7,7-dimethyl-5-[2-naphthalen-1-yl-10-(3-phenylphenyl)anthracen-9-yl]benzo[c]fluorene
CID 91082381
7,7-dimethyl-5-(2-phenanthren-9-yl-10-phenylanthracen-9-yl)benzo[c]fluorene
CID 90769656
10-(7,7-dimethylbenzo[c]fluoren-5-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole
CID 146329929
9-(9,9-dimethylfluoren-3-yl)-2,10-diphenylanthracene
CID 59195155
2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]dibenzofuran
CID 59195200
2-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]-9,9-dimethyl-10-phenylacridine
CID 89024085
7-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 134487829
9-(3,10-diphenylanthracen-9-yl)-1,2-dihydrodibenzofuran
CID 175630373
21,21-dimethyl-5-[4-(10-phenylanthracen-9-yl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 157131299
9-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]acridine
CID 59196514
9-(9,9-dimethylfluoren-4-yl)-2-naphthalen-2-yl-10-[4-(10-phenylanthracen-9-yl)phenyl]anthracene
CID 59196441

Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]phenyl]-4,5-dihydro-1,3-benzoxazole?
The IUPAC name of 2-[4-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]phenyl]-4,5-dihydro-1,3-benzoxazole (CID 89024209) is 2-[4-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]phenyl]-4,5-dihydro-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]phenyl]-4,5-dihydro-1,3-benzoxazole?
The canonical SMILES for 2-[4-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]phenyl]-4,5-dihydro-1,3-benzoxazole is CC1(C)c2ccccc2-c2c1cc(-c1c3ccccc3c(-c3ccccc3)c3ccc(-c4ccc(-c5nc6c(o5)C=CCC6)cc4)cc13)c1ccccc21.
What is the InChIKey of 2-[4-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]phenyl]-4,5-dihydro-1,3-benzoxazole?
The InChIKey is XTMOOTKJUUETAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37NO/c1-52(2)44-21-11-10-20-41(44)50-37-17-7-6-16-36(37)43(31-45(50)52)49-39-19-9-8-18-38(39)48(33-14-4-3-5-15-33)40-29-28-35(30-42(40)49)32-24-26-34(27-25-32)51-53-46-22-12-13-23-47(46)54-51/h3-11,13-21,23-31H,12,22H2,1-2H3.
What are the key properties of 2-[4-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]phenyl]-4,5-dihydro-1,3-benzoxazole?
2-[4-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]phenyl]-4,5-dihydro-1,3-benzoxazole has a molecular weight of 691.87 g/mol, XLogP of 14.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]phenyl]-4,5-dihydro-1,3-benzoxazole is sourced from PubChem (CID 89024209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).