N-cyclohexa-1,3-dien-1-yl-4-[10-[4-(N-hepta-2,4-dien-2-ylanilino)phenyl]anthracen-9-yl]-2-methyl-N-phenylaniline

C52H46N2 — CID 90937810

IUPACN-cyclohexa-1,3-dien-1-yl-4-[10-[4-(N-hepta-2,4-dien-2-ylanilino)phenyl]anthracen-9-yl]-2-methyl-N-phenylaniline
SMILESCCC=CC=C(C)N(c1ccccc1)c1ccc(-c2c3ccccc3c(-c3ccc(N(C4=CC=CCC4)c4ccccc4)c(C)c3)c3ccccc23)cc1
InChIInChI=1S/C52H46N2/c1-4-5-9-20-39(3)53(42-21-10-6-11-22-42)45-34-31-40(32-35-45)51-46-27-16-18-29-48(46)52(49-30-19-17-28-47(49)51)41-33-36-50(38(2)37-41)54(43-23-12-7-13-24-43)44-25-14-8-15-26-44/h5-14,16-25,27-37H,4,15,26H2,1-3H3
InChIKeyMPPYBDIUGTYQEW-UHFFFAOYSA-N
MW698.95 g/mol
LogP15.02
Rot. Bonds10

About N-cyclohexa-1,3-dien-1-yl-4-[10-[4-(N-hepta-2,4-dien-2-ylanilino)phenyl]anthracen-9-yl]-2-methyl-N-phenylaniline

N-cyclohexa-1,3-dien-1-yl-4-[10-[4-(N-hepta-2,4-dien-2-ylanilino)phenyl]anthracen-9-yl]-2-methyl-N-phenylaniline (PubChem CID 90937810) has the molecular formula C52H46N2 and a molecular weight of 698.95 g/mol. Its IUPAC name is N-cyclohexa-1,3-dien-1-yl-4-[10-[4-(N-hepta-2,4-dien-2-ylanilino)phenyl]anthracen-9-yl]-2-methyl-N-phenylaniline.

Molecular Properties

Compound NameN-cyclohexa-1,3-dien-1-yl-4-[10-[4-(N-hepta-2,4-dien-2-ylanilino)phenyl]anthracen-9-yl]-2-methyl-N-phenylaniline
PubChem CID90937810
Molecular FormulaC52H46N2
Molecular Weight698.95 g/mol
Exact Mass698.37
IUPAC NameN-cyclohexa-1,3-dien-1-yl-4-[10-[4-(N-hepta-2,4-dien-2-ylanilino)phenyl]anthracen-9-yl]-2-methyl-N-phenylaniline
SMILESCCC=CC=C(C)N(c1ccccc1)c1ccc(-c2c3ccccc3c(-c3ccc(N(C4=CC=CCC4)c4ccccc4)c(C)c3)c3ccccc23)cc1
InChIInChI=1S/C52H46N2/c1-4-5-9-20-39(3)53(42-21-10-6-11-22-42)45-34-31-40(32-35-45)51-46-27-16-18-29-48(46)52(49-30-19-17-28-47(49)51)41-33-36-50(38(2)37-41)54(43-23-12-7-13-24-43)44-25-14-8-15-26-44/h5-14,16-25,27-37H,4,15,26H2,1-3H3
InChIKeyMPPYBDIUGTYQEW-UHFFFAOYSA-N
XLogP15.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.95
LogP ≤ 515.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-(10-phenylanthracen-9-yl)aniline
CID 143438550
N-cyclohexa-1,3-dien-1-yl-N-(4-methylphenyl)naphthalen-1-amine
CID 129170977
N-cyclohexa-1,3-dien-1-yl-4-[4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-N-phenylaniline
CID 134171912
N-cyclohexa-1,3-dien-1-yl-4-methyl-3-[3-[2-methyl-5-(N-phenylanilino)phenyl]-2-phenylphenyl]-N-phenylaniline
CID 144565283
N-cyclohexa-1,3-dien-1-yl-4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]aniline;4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-[4-[4-(N-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline;4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N-phenylaniline;1-N,1-N,3-N,3-N-tetrakis[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3-diamine
CID 158041977
N-cyclohexa-1,3-dien-1-yl-3-ethyl-2-(2-methylnaphthalen-1-yl)-N-phenylaniline;propane
CID 144919698
9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-N,6-N-bis(4-methylphenyl)-2-N,6-N-diphenyl-10-(4-phenylphenyl)anthracene-2,6-diamine
CID 59766421
N-[(2E,4Z)-hexa-2,4-dien-2-yl]-N-phenyl-4-triphenylen-2-ylaniline
CID 144920579
9-N-cyclohexa-1,3-dien-1-yl-7,7-dimethyl-5-N,5-N,9-N-triphenylbenzo[c]fluorene-5,9-diamine
CID 131994114
N-[4-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]naphthalen-1-yl]-9,9-dimethyl-N-(3-phenylphenyl)fluoren-2-amine
CID 118503357
4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-phenylaniline
CID 163765036
4-N-(4-methylphenyl)-1-N,1-N-diphenyl-4-N-[4-(10-phenylanthracen-9-yl)phenyl]benzene-1,4-diamine
CID 59221804

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,3-dien-1-yl-4-[10-[4-(N-hepta-2,4-dien-2-ylanilino)phenyl]anthracen-9-yl]-2-methyl-N-phenylaniline?
The IUPAC name of N-cyclohexa-1,3-dien-1-yl-4-[10-[4-(N-hepta-2,4-dien-2-ylanilino)phenyl]anthracen-9-yl]-2-methyl-N-phenylaniline (CID 90937810) is N-cyclohexa-1,3-dien-1-yl-4-[10-[4-(N-hepta-2,4-dien-2-ylanilino)phenyl]anthracen-9-yl]-2-methyl-N-phenylaniline.
What is the SMILES notation for N-cyclohexa-1,3-dien-1-yl-4-[10-[4-(N-hepta-2,4-dien-2-ylanilino)phenyl]anthracen-9-yl]-2-methyl-N-phenylaniline?
The canonical SMILES for N-cyclohexa-1,3-dien-1-yl-4-[10-[4-(N-hepta-2,4-dien-2-ylanilino)phenyl]anthracen-9-yl]-2-methyl-N-phenylaniline is CCC=CC=C(C)N(c1ccccc1)c1ccc(-c2c3ccccc3c(-c3ccc(N(C4=CC=CCC4)c4ccccc4)c(C)c3)c3ccccc23)cc1.
What is the InChIKey of N-cyclohexa-1,3-dien-1-yl-4-[10-[4-(N-hepta-2,4-dien-2-ylanilino)phenyl]anthracen-9-yl]-2-methyl-N-phenylaniline?
The InChIKey is MPPYBDIUGTYQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46N2/c1-4-5-9-20-39(3)53(42-21-10-6-11-22-42)45-34-31-40(32-35-45)51-46-27-16-18-29-48(46)52(49-30-19-17-28-47(49)51)41-33-36-50(38(2)37-41)54(43-23-12-7-13-24-43)44-25-14-8-15-26-44/h5-14,16-25,27-37H,4,15,26H2,1-3H3.
What are the key properties of N-cyclohexa-1,3-dien-1-yl-4-[10-[4-(N-hepta-2,4-dien-2-ylanilino)phenyl]anthracen-9-yl]-2-methyl-N-phenylaniline?
N-cyclohexa-1,3-dien-1-yl-4-[10-[4-(N-hepta-2,4-dien-2-ylanilino)phenyl]anthracen-9-yl]-2-methyl-N-phenylaniline has a molecular weight of 698.95 g/mol, XLogP of 15.02, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,3-dien-1-yl-4-[10-[4-(N-hepta-2,4-dien-2-ylanilino)phenyl]anthracen-9-yl]-2-methyl-N-phenylaniline is sourced from PubChem (CID 90937810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).