4-[10-[4-(N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anilino)phenyl]anthracen-9-yl]-N,N-diphenylaniline

C51H40N2 — CID 146535858

IUPAC4-[10-[4-(N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anilino)phenyl]anthracen-9-yl]-N,N-diphenylaniline
SMILESC=C/C=C\C(=C/C)N(c1ccccc1)c1ccc(-c2c3ccccc3c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccccc23)cc1
InChIInChI=1S/C51H40N2/c1-3-5-19-40(4-2)52(41-20-9-6-10-21-41)44-34-30-38(31-35-44)50-46-26-15-17-28-48(46)51(49-29-18-16-27-47(49)50)39-32-36-45(37-33-39)53(42-22-11-7-12-23-42)43-24-13-8-14-25-43/h3-37H,1H2,2H3/b19-5-,40-4+
InChIKeyORBHALVCAPHFQT-WBDYOFLNSA-N
MW680.90 g/mol
LogP14.58
Rot. Bonds10

About 4-[10-[4-(N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anilino)phenyl]anthracen-9-yl]-N,N-diphenylaniline

4-[10-[4-(N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anilino)phenyl]anthracen-9-yl]-N,N-diphenylaniline (PubChem CID 146535858) has the molecular formula C51H40N2 and a molecular weight of 680.90 g/mol. Its IUPAC name is 4-[10-[4-(N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anilino)phenyl]anthracen-9-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[10-[4-(N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anilino)phenyl]anthracen-9-yl]-N,N-diphenylaniline
PubChem CID146535858
Molecular FormulaC51H40N2
Molecular Weight680.90 g/mol
Exact Mass680.32
IUPAC Name4-[10-[4-(N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anilino)phenyl]anthracen-9-yl]-N,N-diphenylaniline
SMILESC=C/C=C\C(=C/C)N(c1ccccc1)c1ccc(-c2c3ccccc3c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccccc23)cc1
InChIInChI=1S/C51H40N2/c1-3-5-19-40(4-2)52(41-20-9-6-10-21-41)44-34-30-38(31-35-44)50-46-26-15-17-28-48(46)51(49-29-18-16-27-47(49)50)39-32-36-45(37-33-39)53(42-22-11-7-12-23-42)43-24-13-8-14-25-43/h3-37H,1H2,2H3/b19-5-,40-4+
InChIKeyORBHALVCAPHFQT-WBDYOFLNSA-N
XLogP14.58
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.90
LogP ≤ 514.58
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

2-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9,9-dimethyl-2-N,7-N-bis(3-methylphenyl)-7-N-phenylfluorene-2,7-diamine
CID 89241256
N-[(3E,5Z,7E)-nona-1,3,5,7-tetraen-5-yl]-N-phenylaniline
CID 59889814
4-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-N-[4-(N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anilino)phenyl]-1-N-[4-(N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]anilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 154968336
1-N-phenyl-1-N-[4-(10-phenylanthracen-9-yl)phenyl]-4-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 59221806
N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]phenyl]phenyl]-N-phenylaniline
CID 155279550
4-N-(4-methylphenyl)-1-N,1-N-diphenyl-4-N-[4-(10-phenylanthracen-9-yl)phenyl]benzene-1,4-diamine
CID 59221804
4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]-N,N-diphenylaniline
CID 144794332
N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-[(3E)-penta-1,3-dien-3-yl]aniline
CID 163504442
N-[4-[4-[dibenzothiophen-3-yl-[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]phenyl]phenyl]-N-phenyldibenzothiophen-3-amine
CID 167093363
N-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline
CID 166937509
1-N-phenyl-4-N-[4-[10-[4-(N-phenylanilino)phenyl]anthracen-9-yl]phenyl]-1-N-[4-[(E)-2-phenylethenyl]phenyl]-4-N-[4-(N-[4-[(E)-2-phenylethenyl]phenyl]anilino)phenyl]benzene-1,4-diamine
CID 22983474
4-N-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 59221775

Frequently Asked Questions

What is the IUPAC name of 4-[10-[4-(N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anilino)phenyl]anthracen-9-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[10-[4-(N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anilino)phenyl]anthracen-9-yl]-N,N-diphenylaniline (CID 146535858) is 4-[10-[4-(N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anilino)phenyl]anthracen-9-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[10-[4-(N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anilino)phenyl]anthracen-9-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[10-[4-(N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anilino)phenyl]anthracen-9-yl]-N,N-diphenylaniline is C=C/C=C\C(=C/C)N(c1ccccc1)c1ccc(-c2c3ccccc3c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccccc23)cc1.
What is the InChIKey of 4-[10-[4-(N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anilino)phenyl]anthracen-9-yl]-N,N-diphenylaniline?
The InChIKey is ORBHALVCAPHFQT-WBDYOFLNSA-N. The full InChI is InChI=1S/C51H40N2/c1-3-5-19-40(4-2)52(41-20-9-6-10-21-41)44-34-30-38(31-35-44)50-46-26-15-17-28-48(46)51(49-29-18-16-27-47(49)50)39-32-36-45(37-33-39)53(42-22-11-7-12-23-42)43-24-13-8-14-25-43/h3-37H,1H2,2H3/b19-5-,40-4+.
What are the key properties of 4-[10-[4-(N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anilino)phenyl]anthracen-9-yl]-N,N-diphenylaniline?
4-[10-[4-(N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anilino)phenyl]anthracen-9-yl]-N,N-diphenylaniline has a molecular weight of 680.90 g/mol, XLogP of 14.58, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-[4-(N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anilino)phenyl]anthracen-9-yl]-N,N-diphenylaniline is sourced from PubChem (CID 146535858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).