4-[9-(4-aminophenyl)fluoren-9-yl]aniline;(4-dodecanoyloxycyclohexyl) 3,5-diaminobenzoate

C50H60N4O4 — CID 159767626

IUPAC4-[9-(4-aminophenyl)fluoren-9-yl]aniline;(4-dodecanoyloxycyclohexyl) 3,5-diaminobenzoate
SMILESCCCCCCCCCCCC(=O)OC1CCC(OC(=O)c2cc(N)cc(N)c2)CC1.Nc1ccc(C2(c3ccc(N)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C25H40N2O4.C25H20N2/c1-2-3-4-5-6-7-8-9-10-11-24(28)30-22-12-14-23(15-13-22)31-25(29)19-16-20(26)18-21(27)17-19;26-19-13-9-17(10-14-19)25(18-11-15-20(27)16-12-18)23-7-3-1-5-21(23)22-6-2-4-8-24(22)25/h16-18,22-23H,2-15,26-27H2,1H3;1-16H,26-27H2
InChIKeyNFRYYQUIOHXNSH-UHFFFAOYSA-N
MW781.05 g/mol
LogP11.00
Rot. Bonds15

About 4-[9-(4-aminophenyl)fluoren-9-yl]aniline;(4-dodecanoyloxycyclohexyl) 3,5-diaminobenzoate

4-[9-(4-aminophenyl)fluoren-9-yl]aniline;(4-dodecanoyloxycyclohexyl) 3,5-diaminobenzoate (PubChem CID 159767626) has the molecular formula C50H60N4O4 and a molecular weight of 781.05 g/mol. Its IUPAC name is 4-[9-(4-aminophenyl)fluoren-9-yl]aniline;(4-dodecanoyloxycyclohexyl) 3,5-diaminobenzoate.

Molecular Properties

Compound Name4-[9-(4-aminophenyl)fluoren-9-yl]aniline;(4-dodecanoyloxycyclohexyl) 3,5-diaminobenzoate
PubChem CID159767626
Molecular FormulaC50H60N4O4
Molecular Weight781.05 g/mol
Exact Mass780.46
IUPAC Name4-[9-(4-aminophenyl)fluoren-9-yl]aniline;(4-dodecanoyloxycyclohexyl) 3,5-diaminobenzoate
SMILESCCCCCCCCCCCC(=O)OC1CCC(OC(=O)c2cc(N)cc(N)c2)CC1.Nc1ccc(C2(c3ccc(N)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C25H40N2O4.C25H20N2/c1-2-3-4-5-6-7-8-9-10-11-24(28)30-22-12-14-23(15-13-22)31-25(29)19-16-20(26)18-21(27)17-19;26-19-13-9-17(10-14-19)25(18-11-15-20(27)16-12-18)23-7-3-1-5-21(23)22-6-2-4-8-24(22)25/h16-18,22-23H,2-15,26-27H2,1H3;1-16H,26-27H2
InChIKeyNFRYYQUIOHXNSH-UHFFFAOYSA-N
XLogP11.00
TPSA156.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.05
LogP ≤ 511.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4-methylcyclohexyl) 3,5-diaminobenzoate
CID 61309628
cyclopropyl decanoate
CID 154321154
cyclobutyl pentadecanoate
CID 46229794
5-[4-[9-(4-butoxyphenyl)fluoren-9-yl]phenoxy]pentan-2-one
CID 176819827
[4-(4-aminophenyl)cyclohexyl] butanoate
CID 175259325
decyl 3,5-diaminobenzoate
CID 22501528
cyclopentyl 4-amino-3-ethoxybenzoate
CID 82057553
4-O-cyclobutyl 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740373
[4-(4-heptylcyclohexyl)cyclohexyl] 3,5-diaminobenzoate;4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]benzene-1,3-diamine
CID 160862839
(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
CID 101255387
(4-aminophenyl) hexadecanoate
CID 12781238
[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
CID 101255389

Frequently Asked Questions

What is the IUPAC name of 4-[9-(4-aminophenyl)fluoren-9-yl]aniline;(4-dodecanoyloxycyclohexyl) 3,5-diaminobenzoate?
The IUPAC name of 4-[9-(4-aminophenyl)fluoren-9-yl]aniline;(4-dodecanoyloxycyclohexyl) 3,5-diaminobenzoate (CID 159767626) is 4-[9-(4-aminophenyl)fluoren-9-yl]aniline;(4-dodecanoyloxycyclohexyl) 3,5-diaminobenzoate.
What is the SMILES notation for 4-[9-(4-aminophenyl)fluoren-9-yl]aniline;(4-dodecanoyloxycyclohexyl) 3,5-diaminobenzoate?
The canonical SMILES for 4-[9-(4-aminophenyl)fluoren-9-yl]aniline;(4-dodecanoyloxycyclohexyl) 3,5-diaminobenzoate is CCCCCCCCCCCC(=O)OC1CCC(OC(=O)c2cc(N)cc(N)c2)CC1.Nc1ccc(C2(c3ccc(N)cc3)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 4-[9-(4-aminophenyl)fluoren-9-yl]aniline;(4-dodecanoyloxycyclohexyl) 3,5-diaminobenzoate?
The InChIKey is NFRYYQUIOHXNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O4.C25H20N2/c1-2-3-4-5-6-7-8-9-10-11-24(28)30-22-12-14-23(15-13-22)31-25(29)19-16-20(26)18-21(27)17-19;26-19-13-9-17(10-14-19)25(18-11-15-20(27)16-12-18)23-7-3-1-5-21(23)22-6-2-4-8-24(22)25/h16-18,22-23H,2-15,26-27H2,1H3;1-16H,26-27H2.
What are the key properties of 4-[9-(4-aminophenyl)fluoren-9-yl]aniline;(4-dodecanoyloxycyclohexyl) 3,5-diaminobenzoate?
4-[9-(4-aminophenyl)fluoren-9-yl]aniline;(4-dodecanoyloxycyclohexyl) 3,5-diaminobenzoate has a molecular weight of 781.05 g/mol, XLogP of 11.00, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(4-aminophenyl)fluoren-9-yl]aniline;(4-dodecanoyloxycyclohexyl) 3,5-diaminobenzoate is sourced from PubChem (CID 159767626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).