3-[2-[4-[1-[4-[2-(3-aminophenoxy)phenyl]phenyl]-9H-fluoren-2-yl]phenyl]phenoxy]aniline

C49H36N2O2 — CID 158125426

IUPAC3-[2-[4-[1-[4-[2-(3-aminophenoxy)phenyl]phenyl]-9H-fluoren-2-yl]phenyl]phenoxy]aniline
SMILESNc1cccc(Oc2ccccc2-c2ccc(-c3ccc4c(c3-c3ccc(-c5ccccc5Oc5cccc(N)c5)cc3)Cc3ccccc3-4)cc2)c1
InChIInChI=1S/C49H36N2O2/c50-37-10-7-12-39(30-37)52-47-17-5-3-15-42(47)32-19-21-34(22-20-32)44-27-28-45-41-14-2-1-9-36(41)29-46(45)49(44)35-25-23-33(24-26-35)43-16-4-6-18-48(43)53-40-13-8-11-38(51)31-40/h1-28,30-31H,29,50-51H2
InChIKeyFSCMBCKFMGJLSA-UHFFFAOYSA-N
MW684.84 g/mol
LogP12.67
Rot. Bonds8

About 3-[2-[4-[1-[4-[2-(3-aminophenoxy)phenyl]phenyl]-9H-fluoren-2-yl]phenyl]phenoxy]aniline

3-[2-[4-[1-[4-[2-(3-aminophenoxy)phenyl]phenyl]-9H-fluoren-2-yl]phenyl]phenoxy]aniline (PubChem CID 158125426) has the molecular formula C49H36N2O2 and a molecular weight of 684.84 g/mol. Its IUPAC name is 3-[2-[4-[1-[4-[2-(3-aminophenoxy)phenyl]phenyl]-9H-fluoren-2-yl]phenyl]phenoxy]aniline.

Molecular Properties

Compound Name3-[2-[4-[1-[4-[2-(3-aminophenoxy)phenyl]phenyl]-9H-fluoren-2-yl]phenyl]phenoxy]aniline
PubChem CID158125426
Molecular FormulaC49H36N2O2
Molecular Weight684.84 g/mol
Exact Mass684.28
IUPAC Name3-[2-[4-[1-[4-[2-(3-aminophenoxy)phenyl]phenyl]-9H-fluoren-2-yl]phenyl]phenoxy]aniline
SMILESNc1cccc(Oc2ccccc2-c2ccc(-c3ccc4c(c3-c3ccc(-c5ccccc5Oc5cccc(N)c5)cc3)Cc3ccccc3-4)cc2)c1
InChIInChI=1S/C49H36N2O2/c50-37-10-7-12-39(30-37)52-47-17-5-3-15-42(47)32-19-21-34(22-20-32)44-27-28-45-41-14-2-1-9-36(41)29-46(45)49(44)35-25-23-33(24-26-35)43-16-4-6-18-48(43)53-40-13-8-11-38(51)31-40/h1-28,30-31H,29,50-51H2
InChIKeyFSCMBCKFMGJLSA-UHFFFAOYSA-N
XLogP12.67
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.84
LogP ≤ 512.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(9H-fluoren-1-yl)-2-phenylphenoxy]aniline
CID 151877330
3-[1-(4-aminophenyl)-9H-fluoren-2-yl]aniline
CID 161432491
4-[1-(4-aminophenyl)-9H-fluoren-2-yl]aniline
CID 19793996
1,2-bis[4-[2-(9H-fluoren-1-yl)-3-methylphenoxy]phenyl]-9H-fluorene
CID 172727658
3-[2-(9H-fluoren-4-yl)phenoxy]aniline
CID 150306934
3-[1-[3-[2-(3-aminophenyl)-9H-fluoren-1-yl]phenyl]-9H-fluoren-2-yl]aniline
CID 150438083
2-amino-3-[4-[1-[4-(2-amino-3-hydroxyphenyl)phenyl]-9H-fluoren-2-yl]phenyl]phenol
CID 141049173
3-[2,5-bis(4-aminophenyl)phenoxy]aniline
CID 161035484
4-[4-(9H-fluoren-1-yl)phenoxy]aniline
CID 141303700
3-[2-(3-aminophenoxy)phenoxy]aniline
CID 22184040
1,4-bis(2-phenoxyphenyl)benzene
CID 57271203
4-(2-bromo-9H-fluoren-1-yl)aniline
CID 175575602

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[1-[4-[2-(3-aminophenoxy)phenyl]phenyl]-9H-fluoren-2-yl]phenyl]phenoxy]aniline?
The IUPAC name of 3-[2-[4-[1-[4-[2-(3-aminophenoxy)phenyl]phenyl]-9H-fluoren-2-yl]phenyl]phenoxy]aniline (CID 158125426) is 3-[2-[4-[1-[4-[2-(3-aminophenoxy)phenyl]phenyl]-9H-fluoren-2-yl]phenyl]phenoxy]aniline.
What is the SMILES notation for 3-[2-[4-[1-[4-[2-(3-aminophenoxy)phenyl]phenyl]-9H-fluoren-2-yl]phenyl]phenoxy]aniline?
The canonical SMILES for 3-[2-[4-[1-[4-[2-(3-aminophenoxy)phenyl]phenyl]-9H-fluoren-2-yl]phenyl]phenoxy]aniline is Nc1cccc(Oc2ccccc2-c2ccc(-c3ccc4c(c3-c3ccc(-c5ccccc5Oc5cccc(N)c5)cc3)Cc3ccccc3-4)cc2)c1.
What is the InChIKey of 3-[2-[4-[1-[4-[2-(3-aminophenoxy)phenyl]phenyl]-9H-fluoren-2-yl]phenyl]phenoxy]aniline?
The InChIKey is FSCMBCKFMGJLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N2O2/c50-37-10-7-12-39(30-37)52-47-17-5-3-15-42(47)32-19-21-34(22-20-32)44-27-28-45-41-14-2-1-9-36(41)29-46(45)49(44)35-25-23-33(24-26-35)43-16-4-6-18-48(43)53-40-13-8-11-38(51)31-40/h1-28,30-31H,29,50-51H2.
What are the key properties of 3-[2-[4-[1-[4-[2-(3-aminophenoxy)phenyl]phenyl]-9H-fluoren-2-yl]phenyl]phenoxy]aniline?
3-[2-[4-[1-[4-[2-(3-aminophenoxy)phenyl]phenyl]-9H-fluoren-2-yl]phenyl]phenoxy]aniline has a molecular weight of 684.84 g/mol, XLogP of 12.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[1-[4-[2-(3-aminophenoxy)phenyl]phenyl]-9H-fluoren-2-yl]phenyl]phenoxy]aniline is sourced from PubChem (CID 158125426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).