N-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-[4-(2-methyl-3-phenylpyrrolo[1,2-f]phenanthridin-1-yl)phenyl]-4-phenylaniline

C54H42N2 — CID 142312572

IUPACN-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-[4-(2-methyl-3-phenylpyrrolo[1,2-f]phenanthridin-1-yl)phenyl]-4-phenylaniline
SMILESC=C/C=C(\C=C/C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3c(C)c(-c4ccccc4)n4c5ccccc5c5ccccc5c34)cc2)cc1
InChIInChI=1S/C54H42N2/c1-4-16-39(17-5-2)41-26-32-45(33-27-41)55(46-34-28-42(29-35-46)40-18-8-6-9-19-40)47-36-30-43(31-37-47)52-38(3)53(44-20-10-7-11-21-44)56-51-25-15-14-23-49(51)48-22-12-13-24-50(48)54(52)56/h4-37H,1H2,2-3H3/b17-5-,39-16+
InChIKeyJFJGQXCSXDKDGE-ZLYURMHFSA-N
MW718.94 g/mol
LogP15.17
Rot. Bonds9

About N-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-[4-(2-methyl-3-phenylpyrrolo[1,2-f]phenanthridin-1-yl)phenyl]-4-phenylaniline

N-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-[4-(2-methyl-3-phenylpyrrolo[1,2-f]phenanthridin-1-yl)phenyl]-4-phenylaniline (PubChem CID 142312572) has the molecular formula C54H42N2 and a molecular weight of 718.94 g/mol. Its IUPAC name is N-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-[4-(2-methyl-3-phenylpyrrolo[1,2-f]phenanthridin-1-yl)phenyl]-4-phenylaniline.

Molecular Properties

Compound NameN-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-[4-(2-methyl-3-phenylpyrrolo[1,2-f]phenanthridin-1-yl)phenyl]-4-phenylaniline
PubChem CID142312572
Molecular FormulaC54H42N2
Molecular Weight718.94 g/mol
Exact Mass718.33
IUPAC NameN-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-[4-(2-methyl-3-phenylpyrrolo[1,2-f]phenanthridin-1-yl)phenyl]-4-phenylaniline
SMILESC=C/C=C(\C=C/C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3c(C)c(-c4ccccc4)n4c5ccccc5c5ccccc5c34)cc2)cc1
InChIInChI=1S/C54H42N2/c1-4-16-39(17-5-2)41-26-32-45(33-27-41)55(46-34-28-42(29-35-46)40-18-8-6-9-19-40)47-36-30-43(31-37-47)52-38(3)53(44-20-10-7-11-21-44)56-51-25-15-14-23-49(51)48-22-12-13-24-50(48)54(52)56/h4-37H,1H2,2-3H3/b17-5-,39-16+
InChIKeyJFJGQXCSXDKDGE-ZLYURMHFSA-N
XLogP15.17
TPSA7.65 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.94
LogP ≤ 515.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1,3-diphenylpyrrolo[1,2-f]phenanthridin-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 134394256
3-hepta-1,3,5-trien-4-yl-N,N-bis(4-phenylphenyl)aniline
CID 123189179
7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 118187196
N-[4-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)phenyl]phenyl]-N-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-phenylaniline
CID 142363433
N,N-bis(4-dibenzofuran-3-ylphenyl)-4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]aniline
CID 167257270
N-[4-[4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]phenyl]phenyl]-N-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]-4-phenylaniline
CID 144521050
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylbenzene;methane;propane
CID 142497192
N-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(4-methylphenyl)-2-phenylnaphthalen-1-yl]phenyl]-N-phenyl-4-[(E)-2-phenylethenyl]aniline
CID 143539879
N-[4-[10-[5-[10-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino)phenyl]anthracen-9-yl]naphthalen-1-yl]anthracen-9-yl]phenyl]-N,4-diphenylaniline
CID 143567046
ethane;N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 145390494
N-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-4-methyl-N-(4-phenylphenyl)aniline
CID 143445033
N-[4-[10-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine
CID 143743724

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-[4-(2-methyl-3-phenylpyrrolo[1,2-f]phenanthridin-1-yl)phenyl]-4-phenylaniline?
The IUPAC name of N-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-[4-(2-methyl-3-phenylpyrrolo[1,2-f]phenanthridin-1-yl)phenyl]-4-phenylaniline (CID 142312572) is N-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-[4-(2-methyl-3-phenylpyrrolo[1,2-f]phenanthridin-1-yl)phenyl]-4-phenylaniline.
What is the SMILES notation for N-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-[4-(2-methyl-3-phenylpyrrolo[1,2-f]phenanthridin-1-yl)phenyl]-4-phenylaniline?
The canonical SMILES for N-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-[4-(2-methyl-3-phenylpyrrolo[1,2-f]phenanthridin-1-yl)phenyl]-4-phenylaniline is C=C/C=C(\C=C/C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3c(C)c(-c4ccccc4)n4c5ccccc5c5ccccc5c34)cc2)cc1.
What is the InChIKey of N-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-[4-(2-methyl-3-phenylpyrrolo[1,2-f]phenanthridin-1-yl)phenyl]-4-phenylaniline?
The InChIKey is JFJGQXCSXDKDGE-ZLYURMHFSA-N. The full InChI is InChI=1S/C54H42N2/c1-4-16-39(17-5-2)41-26-32-45(33-27-41)55(46-34-28-42(29-35-46)40-18-8-6-9-19-40)47-36-30-43(31-37-47)52-38(3)53(44-20-10-7-11-21-44)56-51-25-15-14-23-49(51)48-22-12-13-24-50(48)54(52)56/h4-37H,1H2,2-3H3/b17-5-,39-16+.
What are the key properties of N-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-[4-(2-methyl-3-phenylpyrrolo[1,2-f]phenanthridin-1-yl)phenyl]-4-phenylaniline?
N-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-[4-(2-methyl-3-phenylpyrrolo[1,2-f]phenanthridin-1-yl)phenyl]-4-phenylaniline has a molecular weight of 718.94 g/mol, XLogP of 15.17, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-[4-(2-methyl-3-phenylpyrrolo[1,2-f]phenanthridin-1-yl)phenyl]-4-phenylaniline is sourced from PubChem (CID 142312572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).