12-[5-(N-cyclohexa-2,4-dien-1-ylanilino)benzo[10]annulen-12-yl]-N-[(1E,3Z)-hexa-1,3,5-trienyl]-N-phenylbenzo[10]annulen-5-amine

C52H44N2 — CID 121444404

IUPAC12-[5-(N-cyclohexa-2,4-dien-1-ylanilino)benzo[10]annulen-12-yl]-N-[(1E,3Z)-hexa-1,3,5-trienyl]-N-phenylbenzo[10]annulen-5-amine
SMILESC=C/C=C\C=C\N(c1ccccc1)c1ccccccc(-c2ccccccc(N(c3ccccc3)C3C=CC=CC3)c3ccccc23)c2ccccc12
InChIInChI=1S/C52H44N2/c1-2-3-4-26-41-53(42-27-12-9-13-28-42)51-39-20-7-5-18-33-45(47-35-22-24-37-49(47)51)46-34-19-6-8-21-40-52(50-38-25-23-36-48(46)50)54(43-29-14-10-15-30-43)44-31-16-11-17-32-44/h2-31,33-41,44H,1,32H2/b4-3-,7-5-,8-6-,18-5-,19-6-,20-7-,21-8-,33-18+,34-19+,39-20+,40-21+,41-26+,45-33+,46-34+,47-45+,48-46+,51-39-,51-49+,52-40-,52-50+
InChIKeyUBGVNBAUXNAOED-QNLWNCARSA-N
MW696.94 g/mol
LogP14.33
Rot. Bonds9

About 12-[5-(N-cyclohexa-2,4-dien-1-ylanilino)benzo[10]annulen-12-yl]-N-[(1E,3Z)-hexa-1,3,5-trienyl]-N-phenylbenzo[10]annulen-5-amine

12-[5-(N-cyclohexa-2,4-dien-1-ylanilino)benzo[10]annulen-12-yl]-N-[(1E,3Z)-hexa-1,3,5-trienyl]-N-phenylbenzo[10]annulen-5-amine (PubChem CID 121444404) has the molecular formula C52H44N2 and a molecular weight of 696.94 g/mol. Its IUPAC name is 12-[5-(N-cyclohexa-2,4-dien-1-ylanilino)benzo[10]annulen-12-yl]-N-[(1E,3Z)-hexa-1,3,5-trienyl]-N-phenylbenzo[10]annulen-5-amine.

Molecular Properties

Compound Name12-[5-(N-cyclohexa-2,4-dien-1-ylanilino)benzo[10]annulen-12-yl]-N-[(1E,3Z)-hexa-1,3,5-trienyl]-N-phenylbenzo[10]annulen-5-amine
PubChem CID121444404
Molecular FormulaC52H44N2
Molecular Weight696.94 g/mol
Exact Mass696.35
IUPAC Name12-[5-(N-cyclohexa-2,4-dien-1-ylanilino)benzo[10]annulen-12-yl]-N-[(1E,3Z)-hexa-1,3,5-trienyl]-N-phenylbenzo[10]annulen-5-amine
SMILESC=C/C=C\C=C\N(c1ccccc1)c1ccccccc(-c2ccccccc(N(c3ccccc3)C3C=CC=CC3)c3ccccc23)c2ccccc12
InChIInChI=1S/C52H44N2/c1-2-3-4-26-41-53(42-27-12-9-13-28-42)51-39-20-7-5-18-33-45(47-35-22-24-37-49(47)51)46-34-19-6-8-21-40-52(50-38-25-23-36-48(46)50)54(43-29-14-10-15-30-43)44-31-16-11-17-32-44/h2-31,33-41,44H,1,32H2/b4-3-,7-5-,8-6-,18-5-,19-6-,20-7-,21-8-,33-18+,34-19+,39-20+,40-21+,41-26+,45-33+,46-34+,47-45+,48-46+,51-39-,51-49+,52-40-,52-50+
InChIKeyUBGVNBAUXNAOED-QNLWNCARSA-N
XLogP14.33
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.94
LogP ≤ 514.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12-[5-(N-cyclohexa-2,4-dien-1-ylanilino)benzo[10]annulen-12-yl]-N-[(1E,3Z)-hexa-1,3,5-trienyl]-N-phenylbenzo[10]annulen-5-amine with MolForge

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Related Compounds

N-cyclohexa-2,4-dien-1-yl-N-methylaniline
CID 15822281
N-cyclohexa-2,4-dien-1-yl-4-[27-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]-N-phenylaniline
CID 131994501
N-cyclohexa-2,4-dien-1-yl-N-[4-(3,4-dihydronaphthalen-1-yl)phenyl]-2-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 166978725
2-N-cyclohexa-2,4-dien-1-yl-2-N-[4-(N-cyclohexa-2,4-dien-1-ylanilino)-3-phenylphenyl]-8-N-phenyl-8-N-[3-phenyl-4-(N-phenylanilino)phenyl]dibenzofuran-2,8-diamine
CID 135189597
N-cyclohexa-2,4-dien-1-yl-7'-[(E)-2-[4-(4,5-diphenylnaphthalen-1-yl)phenyl]ethenyl]-N-phenylspiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 89066703
N-cyclohexa-2,4-dien-1-yl-N-methyl-4-[10-[4-(N-methylanilino)phenyl]anthracen-9-yl]aniline
CID 163485486
N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[1-(2-phenylphenyl)-9H-carbazol-3-yl]aniline
CID 145110255
N-cyclohexa-2,4-dien-1-yl-N-(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-amine
CID 144658897
4-N-cyclohexa-2,4-dien-1-yl-1-N,4-N-diphenyl-1-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzothiophene-1,4-diamine
CID 166958569
N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[4-[4-(N-phenylanilino)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]aniline
CID 144687013
N-cyclohexa-2,4-dien-1-yl-N-phenylbenzenesulfonamide
CID 143420402
N-[(1Z,3Z)-hexa-1,3,5-trienyl]-N-[4-[4-(N-[4-(4-methylcyclohexa-1,3-dien-1-yl)phenyl]anilino)phenyl]cyclohexa-1,5-dien-1-yl]naphthalen-1-amine
CID 144730353

Frequently Asked Questions

What is the IUPAC name of 12-[5-(N-cyclohexa-2,4-dien-1-ylanilino)benzo[10]annulen-12-yl]-N-[(1E,3Z)-hexa-1,3,5-trienyl]-N-phenylbenzo[10]annulen-5-amine?
The IUPAC name of 12-[5-(N-cyclohexa-2,4-dien-1-ylanilino)benzo[10]annulen-12-yl]-N-[(1E,3Z)-hexa-1,3,5-trienyl]-N-phenylbenzo[10]annulen-5-amine (CID 121444404) is 12-[5-(N-cyclohexa-2,4-dien-1-ylanilino)benzo[10]annulen-12-yl]-N-[(1E,3Z)-hexa-1,3,5-trienyl]-N-phenylbenzo[10]annulen-5-amine.
What is the SMILES notation for 12-[5-(N-cyclohexa-2,4-dien-1-ylanilino)benzo[10]annulen-12-yl]-N-[(1E,3Z)-hexa-1,3,5-trienyl]-N-phenylbenzo[10]annulen-5-amine?
The canonical SMILES for 12-[5-(N-cyclohexa-2,4-dien-1-ylanilino)benzo[10]annulen-12-yl]-N-[(1E,3Z)-hexa-1,3,5-trienyl]-N-phenylbenzo[10]annulen-5-amine is C=C/C=C\C=C\N(c1ccccc1)c1ccccccc(-c2ccccccc(N(c3ccccc3)C3C=CC=CC3)c3ccccc23)c2ccccc12.
What is the InChIKey of 12-[5-(N-cyclohexa-2,4-dien-1-ylanilino)benzo[10]annulen-12-yl]-N-[(1E,3Z)-hexa-1,3,5-trienyl]-N-phenylbenzo[10]annulen-5-amine?
The InChIKey is UBGVNBAUXNAOED-QNLWNCARSA-N. The full InChI is InChI=1S/C52H44N2/c1-2-3-4-26-41-53(42-27-12-9-13-28-42)51-39-20-7-5-18-33-45(47-35-22-24-37-49(47)51)46-34-19-6-8-21-40-52(50-38-25-23-36-48(46)50)54(43-29-14-10-15-30-43)44-31-16-11-17-32-44/h2-31,33-41,44H,1,32H2/b4-3-,7-5-,8-6-,18-5-,19-6-,20-7-,21-8-,33-18+,34-19+,39-20+,40-21+,41-26+,45-33+,46-34+,47-45+,48-46+,51-39-,51-49+,52-40-,52-50+.
What are the key properties of 12-[5-(N-cyclohexa-2,4-dien-1-ylanilino)benzo[10]annulen-12-yl]-N-[(1E,3Z)-hexa-1,3,5-trienyl]-N-phenylbenzo[10]annulen-5-amine?
12-[5-(N-cyclohexa-2,4-dien-1-ylanilino)benzo[10]annulen-12-yl]-N-[(1E,3Z)-hexa-1,3,5-trienyl]-N-phenylbenzo[10]annulen-5-amine has a molecular weight of 696.94 g/mol, XLogP of 14.33, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[5-(N-cyclohexa-2,4-dien-1-ylanilino)benzo[10]annulen-12-yl]-N-[(1E,3Z)-hexa-1,3,5-trienyl]-N-phenylbenzo[10]annulen-5-amine is sourced from PubChem (CID 121444404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).