9,9-bis[3-(4-aminophenoxy)phenyl]fluorene-2,7-diamine

C37H30N4O2 — CID 18003176

IUPAC9,9-bis[3-(4-aminophenoxy)phenyl]fluorene-2,7-diamine
SMILESNc1ccc(Oc2cccc(C3(c4cccc(Oc5ccc(N)cc5)c4)c4cc(N)ccc4-c4ccc(N)cc43)c2)cc1
InChIInChI=1S/C37H30N4O2/c38-25-7-13-29(14-8-25)42-31-5-1-3-23(19-31)37(24-4-2-6-32(20-24)43-30-15-9-26(39)10-16-30)35-21-27(40)11-17-33(35)34-18-12-28(41)22-36(34)37/h1-22H,38-41H2
InChIKeyWGSOHSAXTFWHKO-UHFFFAOYSA-N
MW562.67 g/mol
LogP7.96
Rot. Bonds6

About 9,9-bis[3-(4-aminophenoxy)phenyl]fluorene-2,7-diamine

9,9-bis[3-(4-aminophenoxy)phenyl]fluorene-2,7-diamine (PubChem CID 18003176) has the molecular formula C37H30N4O2 and a molecular weight of 562.67 g/mol. Its IUPAC name is 9,9-bis[3-(4-aminophenoxy)phenyl]fluorene-2,7-diamine.

Molecular Properties

Compound Name9,9-bis[3-(4-aminophenoxy)phenyl]fluorene-2,7-diamine
PubChem CID18003176
Molecular FormulaC37H30N4O2
Molecular Weight562.67 g/mol
Exact Mass562.24
IUPAC Name9,9-bis[3-(4-aminophenoxy)phenyl]fluorene-2,7-diamine
SMILESNc1ccc(Oc2cccc(C3(c4cccc(Oc5ccc(N)cc5)c4)c4cc(N)ccc4-c4ccc(N)cc43)c2)cc1
InChIInChI=1S/C37H30N4O2/c38-25-7-13-29(14-8-25)42-31-5-1-3-23(19-31)37(24-4-2-6-32(20-24)43-30-15-9-26(39)10-16-30)35-21-27(40)11-17-33(35)34-18-12-28(41)22-36(34)37/h1-22H,38-41H2
InChIKeyWGSOHSAXTFWHKO-UHFFFAOYSA-N
XLogP7.96
TPSA122.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 57.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-aminophenoxy)phenoxy]aniline
CID 22184043
4-[3-(4-aminophenoxy)phenoxy]aniline;benzene-1,4-diamine
CID 158070504
3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline
CID 162169591
4-[3-[1-(aminomethyl)cyclopropyl]phenoxy]aniline
CID 116996675
3-[3-[4-[4-[4-[4-[3-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338635
4-[3-[1-(aminomethyl)cyclobutyl]phenoxy]aniline
CID 116996678
4-[3-[4-(4-methylphenoxy)phenoxy]phenoxy]aniline
CID 174332616
4-[3-[4-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]aniline
CID 174332614
4-[4-[9-[4-(4-aminophenoxy)-3,5-dimethoxyphenyl]fluoren-9-yl]-2,6-dimethoxyphenoxy]aniline
CID 167440366
3-[[7-(3-aminophenoxy)-9H-fluoren-2-yl]oxy]aniline
CID 89312250
9-(3-methylphenyl)-9-phenylfluoren-2-amine
CID 142567662
4-phenoxyaniline
CID 158390066

Frequently Asked Questions

What is the IUPAC name of 9,9-bis[3-(4-aminophenoxy)phenyl]fluorene-2,7-diamine?
The IUPAC name of 9,9-bis[3-(4-aminophenoxy)phenyl]fluorene-2,7-diamine (CID 18003176) is 9,9-bis[3-(4-aminophenoxy)phenyl]fluorene-2,7-diamine.
What is the SMILES notation for 9,9-bis[3-(4-aminophenoxy)phenyl]fluorene-2,7-diamine?
The canonical SMILES for 9,9-bis[3-(4-aminophenoxy)phenyl]fluorene-2,7-diamine is Nc1ccc(Oc2cccc(C3(c4cccc(Oc5ccc(N)cc5)c4)c4cc(N)ccc4-c4ccc(N)cc43)c2)cc1.
What is the InChIKey of 9,9-bis[3-(4-aminophenoxy)phenyl]fluorene-2,7-diamine?
The InChIKey is WGSOHSAXTFWHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N4O2/c38-25-7-13-29(14-8-25)42-31-5-1-3-23(19-31)37(24-4-2-6-32(20-24)43-30-15-9-26(39)10-16-30)35-21-27(40)11-17-33(35)34-18-12-28(41)22-36(34)37/h1-22H,38-41H2.
What are the key properties of 9,9-bis[3-(4-aminophenoxy)phenyl]fluorene-2,7-diamine?
9,9-bis[3-(4-aminophenoxy)phenyl]fluorene-2,7-diamine has a molecular weight of 562.67 g/mol, XLogP of 7.96, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-bis[3-(4-aminophenoxy)phenyl]fluorene-2,7-diamine is sourced from PubChem (CID 18003176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).