bis(4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;dihydrate

C61H54N6O8 — CID 11980056

IUPACbis(4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;dihydrate
SMILESO.O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.[H]N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1.[H]N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1
InChIInChI=1S/C23H16O6.2C19H17N3.2H2O/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;2*20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;;/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2*1-12,20H,21-22H2;2*1H2
InChIKeyHFAAHEOLTBJLBO-UHFFFAOYSA-N
MW999.14 g/mol
LogP10.34
Rot. Bonds8

About bis(4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;dihydrate

bis(4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;dihydrate (PubChem CID 11980056) has the molecular formula C61H54N6O8 and a molecular weight of 999.14 g/mol. Its IUPAC name is bis(4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;dihydrate.

Molecular Properties

Compound Namebis(4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;dihydrate
PubChem CID11980056
Molecular FormulaC61H54N6O8
Molecular Weight999.14 g/mol
Exact Mass998.40
IUPAC Namebis(4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;dihydrate
SMILESO.O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.[H]N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1.[H]N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1
InChIInChI=1S/C23H16O6.2C19H17N3.2H2O/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;2*20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;;/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2*1-12,20H,21-22H2;2*1H2
InChIKeyHFAAHEOLTBJLBO-UHFFFAOYSA-N
XLogP10.34
TPSA329.84 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.14
LogP ≤ 510.34
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;dihydrate?
The IUPAC name of bis(4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;dihydrate (CID 11980056) is bis(4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;dihydrate.
What is the SMILES notation for bis(4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;dihydrate?
The canonical SMILES for bis(4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;dihydrate is O.O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.[H]N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1.[H]N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1.
What is the InChIKey of bis(4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;dihydrate?
The InChIKey is HFAAHEOLTBJLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O6.2C19H17N3.2H2O/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;2*20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;;/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2*1-12,20H,21-22H2;2*1H2.
What are the key properties of bis(4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;dihydrate?
bis(4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;dihydrate has a molecular weight of 999.14 g/mol, XLogP of 10.34, 8 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;dihydrate is sourced from PubChem (CID 11980056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).