3-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-4-yl)amino]phenyl]benzo[c]chromen-6-one

C49H37NO2 — CID 121242405

IUPAC3-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-4-yl)amino]phenyl]benzo[c]chromen-6-one
SMILESCC1(C)c2ccccc2-c2ccc(N(c3cccc(-c4ccc5c(c4)oc(=O)c4ccccc45)c3)c3cccc4c3-c3ccccc3C4(C)C)cc21
InChIInChI=1S/C49H37NO2/c1-48(2)41-20-10-8-18-39(41)46-42(48)21-12-22-44(46)50(33-24-26-36-35-16-7-9-19-40(35)49(3,4)43(36)29-33)32-14-11-13-30(27-32)31-23-25-37-34-15-5-6-17-38(34)47(51)52-45(37)28-31/h5-29H,1-4H3
InChIKeyBMWFSLOYIOCDSW-UHFFFAOYSA-N
MW671.84 g/mol
LogP12.70
Rot. Bonds4

About 3-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-4-yl)amino]phenyl]benzo[c]chromen-6-one

3-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-4-yl)amino]phenyl]benzo[c]chromen-6-one (PubChem CID 121242405) has the molecular formula C49H37NO2 and a molecular weight of 671.84 g/mol. Its IUPAC name is 3-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-4-yl)amino]phenyl]benzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-4-yl)amino]phenyl]benzo[c]chromen-6-one
PubChem CID121242405
Molecular FormulaC49H37NO2
Molecular Weight671.84 g/mol
Exact Mass671.28
IUPAC Name3-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-4-yl)amino]phenyl]benzo[c]chromen-6-one
SMILESCC1(C)c2ccccc2-c2ccc(N(c3cccc(-c4ccc5c(c4)oc(=O)c4ccccc45)c3)c3cccc4c3-c3ccccc3C4(C)C)cc21
InChIInChI=1S/C49H37NO2/c1-48(2)41-20-10-8-18-39(41)46-42(48)21-12-22-44(46)50(33-24-26-36-35-16-7-9-19-40(35)49(3,4)43(36)29-33)32-14-11-13-30(27-32)31-23-25-37-34-15-5-6-17-38(34)47(51)52-45(37)28-31/h5-29H,1-4H3
InChIKeyBMWFSLOYIOCDSW-UHFFFAOYSA-N
XLogP12.70
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.84
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-4-yl)amino]phenyl]benzo[c]chromen-6-one with MolForge

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Related Compounds

N-(3-dibenzofuran-3-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluoren-4-amine
CID 139568183
N-(4-dibenzofuran-3-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)-6,6,12,12-tetramethyl-9-phenylindeno[1,2-b]fluoren-2-amine
CID 138455866
N-(4-dibenzofuran-3-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-4-amine
CID 129267011
N-(4-dibenzofuran-4-ylphenyl)-N-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylfluoren-4-amine
CID 139567960
N-[2-dibenzofuran-3-yl-3-(3-phenylphenyl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 167293247
N-(9,9-dimethylfluoren-4-yl)-N-(9,9-dimethyl-7-phenylfluoren-2-yl)dibenzofuran-1-amine
CID 138484780
N-(9,9-dimethylfluoren-4-yl)-9,9-dimethyl-N-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]fluoren-2-amine
CID 169060883
N-(3-dibenzofuran-3-ylphenyl)-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-9-methyl-9-phenylfluoren-2-amine
CID 170139028
N-(9,9-dimethylfluoren-2-yl)-N-(9,9-dimethylfluoren-3-yl)dibenzofuran-2-amine;N-(9,9-dimethylfluoren-2-yl)-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-2-amine;N-(9,9-dimethylfluoren-3-yl)-N-(4-phenylphenyl)dibenzofuran-2-amine;N-(9,9-dimethylfluoren-3-yl)-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 161445585
N-(3-dibenzofuran-3-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-5-phenylnaphtho[1,2-b][1]benzofuran-10-amine
CID 167402082
N-(3-dibenzofuran-3-ylphenyl)-N-(9,9-diphenylfluoren-4-yl)-9-methyl-9-phenylfluoren-2-amine
CID 171453273
N-(4-dibenzofuran-3-ylphenyl)-9,9-dimethyl-N-[2-(9,9'-spirobi[fluorene]-4'-yl)phenyl]fluoren-2-amine
CID 138462029

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-4-yl)amino]phenyl]benzo[c]chromen-6-one?
The IUPAC name of 3-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-4-yl)amino]phenyl]benzo[c]chromen-6-one (CID 121242405) is 3-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-4-yl)amino]phenyl]benzo[c]chromen-6-one.
What is the SMILES notation for 3-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-4-yl)amino]phenyl]benzo[c]chromen-6-one?
The canonical SMILES for 3-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-4-yl)amino]phenyl]benzo[c]chromen-6-one is CC1(C)c2ccccc2-c2ccc(N(c3cccc(-c4ccc5c(c4)oc(=O)c4ccccc45)c3)c3cccc4c3-c3ccccc3C4(C)C)cc21.
What is the InChIKey of 3-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-4-yl)amino]phenyl]benzo[c]chromen-6-one?
The InChIKey is BMWFSLOYIOCDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37NO2/c1-48(2)41-20-10-8-18-39(41)46-42(48)21-12-22-44(46)50(33-24-26-36-35-16-7-9-19-40(35)49(3,4)43(36)29-33)32-14-11-13-30(27-32)31-23-25-37-34-15-5-6-17-38(34)47(51)52-45(37)28-31/h5-29H,1-4H3.
What are the key properties of 3-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-4-yl)amino]phenyl]benzo[c]chromen-6-one?
3-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-4-yl)amino]phenyl]benzo[c]chromen-6-one has a molecular weight of 671.84 g/mol, XLogP of 12.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-4-yl)amino]phenyl]benzo[c]chromen-6-one is sourced from PubChem (CID 121242405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).