N-cyclohexa-2,4-dien-1-yl-4-[5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4-diphenoxyphosphorylthiophen-2-yl]-N-phenylaniline;bis(prop-1-ene)

C58H55N2O3PS — CID 143308518

IUPACN-cyclohexa-2,4-dien-1-yl-4-[5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4-diphenoxyphosphorylthiophen-2-yl]-N-phenylaniline;bis(prop-1-ene)
SMILESC=CC.C=CC.O=P(Oc1ccccc1)(Oc1ccccc1)c1cc(-c2ccc(N(c3ccccc3)C3C=CC=CC3)cc2)sc1-c1ccc(N(C2=CCCC=C2)c2ccccc2)cc1
InChIInChI=1S/C52H43N2O3PS.2C3H6/c55-58(56-48-27-15-5-16-28-48,57-49-29-17-6-18-30-49)50-39-51(40-31-35-46(36-32-40)53(42-19-7-1-8-20-42)43-21-9-2-10-22-43)59-52(50)41-33-37-47(38-34-41)54(44-23-11-3-12-24-44)45-25-13-4-14-26-45;2*1-3-2/h1-3,5-13,15-21,23-39,43H,4,14,22H2;2*3H,1H2,2H3
InChIKeyPSVPCNSTVKKTAO-UHFFFAOYSA-N
MW891.13 g/mol
LogP16.84
Rot. Bonds13

About N-cyclohexa-2,4-dien-1-yl-4-[5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4-diphenoxyphosphorylthiophen-2-yl]-N-phenylaniline;bis(prop-1-ene)

N-cyclohexa-2,4-dien-1-yl-4-[5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4-diphenoxyphosphorylthiophen-2-yl]-N-phenylaniline;bis(prop-1-ene) (PubChem CID 143308518) has the molecular formula C58H55N2O3PS and a molecular weight of 891.13 g/mol. Its IUPAC name is N-cyclohexa-2,4-dien-1-yl-4-[5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4-diphenoxyphosphorylthiophen-2-yl]-N-phenylaniline;bis(prop-1-ene).

Molecular Properties

Compound NameN-cyclohexa-2,4-dien-1-yl-4-[5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4-diphenoxyphosphorylthiophen-2-yl]-N-phenylaniline;bis(prop-1-ene)
PubChem CID143308518
Molecular FormulaC58H55N2O3PS
Molecular Weight891.13 g/mol
Exact Mass890.37
IUPAC NameN-cyclohexa-2,4-dien-1-yl-4-[5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4-diphenoxyphosphorylthiophen-2-yl]-N-phenylaniline;bis(prop-1-ene)
SMILESC=CC.C=CC.O=P(Oc1ccccc1)(Oc1ccccc1)c1cc(-c2ccc(N(c3ccccc3)C3C=CC=CC3)cc2)sc1-c1ccc(N(C2=CCCC=C2)c2ccccc2)cc1
InChIInChI=1S/C52H43N2O3PS.2C3H6/c55-58(56-48-27-15-5-16-28-48,57-49-29-17-6-18-30-49)50-39-51(40-31-35-46(36-32-40)53(42-19-7-1-8-20-42)43-21-9-2-10-22-43)59-52(50)41-33-37-47(38-34-41)54(44-23-11-3-12-24-44)45-25-13-4-14-26-45;2*1-3-2/h1-3,5-13,15-21,23-39,43H,4,14,22H2;2*3H,1H2,2H3
InChIKeyPSVPCNSTVKKTAO-UHFFFAOYSA-N
XLogP16.84
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.13
LogP ≤ 516.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-diphenoxyphosphoryl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-N,N-diphenylaniline
CID 59155891
1-N-cyclohexa-2,4-dien-1-yl-4-N-[4-(N-cyclohexa-1,5-dien-1-yl-3-methylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]benzene-1,4-diamine
CID 140938297
1-N-cyclohexa-2,4-dien-1-yl-4-N,4-N-diphenyl-1-N-[4-[4-(N-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 143746563
N-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-4-[(E)-2-[4-(4-phenylphenyl)phenyl]ethenyl]aniline
CID 89189838
N-cyclohexa-1,5-dien-1-yl-4-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]-N-phenylaniline
CID 139394363
N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[4-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]aniline
CID 155307171
N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[10-[4-(N-phenylanilino)phenyl]-3,4-dihydroanthracen-9-yl]aniline
CID 71012747
N-cyclohexa-1,5-dien-1-yl-4-methyl-N-phenylaniline;ethane
CID 144615927
2,5-bis(4-tert-butylphenyl)-3-diphenoxyphosphorylthiophene;[2,5-bis(4-tert-butylphenyl)thiophen-3-yl]phosphonic acid;4-[4-dibutoxyphosphoryl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-N,N-diphenylaniline;4-[4-diethoxyphosphoryl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-N,N-diphenylaniline;4-[4-dipropoxyphosphoryl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-N,N-diphenylaniline
CID 158241386
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
1-N-cyclohexa-1,5-dien-1-yl-1-N,4-N-diphenyl-4-N-[4-[4-(N-[4-(N-phenylanilino)phenyl]anilino)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]benzene-1,4-diamine
CID 71017943
N-cyclohexa-1,5-dien-1-yl-N-phenyl-6-[(E)-2-[6-(N-phenylanilino)naphthalen-2-yl]ethenyl]naphthalen-2-amine
CID 145410466

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-2,4-dien-1-yl-4-[5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4-diphenoxyphosphorylthiophen-2-yl]-N-phenylaniline;bis(prop-1-ene)?
The IUPAC name of N-cyclohexa-2,4-dien-1-yl-4-[5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4-diphenoxyphosphorylthiophen-2-yl]-N-phenylaniline;bis(prop-1-ene) (CID 143308518) is N-cyclohexa-2,4-dien-1-yl-4-[5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4-diphenoxyphosphorylthiophen-2-yl]-N-phenylaniline;bis(prop-1-ene).
What is the SMILES notation for N-cyclohexa-2,4-dien-1-yl-4-[5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4-diphenoxyphosphorylthiophen-2-yl]-N-phenylaniline;bis(prop-1-ene)?
The canonical SMILES for N-cyclohexa-2,4-dien-1-yl-4-[5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4-diphenoxyphosphorylthiophen-2-yl]-N-phenylaniline;bis(prop-1-ene) is C=CC.C=CC.O=P(Oc1ccccc1)(Oc1ccccc1)c1cc(-c2ccc(N(c3ccccc3)C3C=CC=CC3)cc2)sc1-c1ccc(N(C2=CCCC=C2)c2ccccc2)cc1.
What is the InChIKey of N-cyclohexa-2,4-dien-1-yl-4-[5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4-diphenoxyphosphorylthiophen-2-yl]-N-phenylaniline;bis(prop-1-ene)?
The InChIKey is PSVPCNSTVKKTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H43N2O3PS.2C3H6/c55-58(56-48-27-15-5-16-28-48,57-49-29-17-6-18-30-49)50-39-51(40-31-35-46(36-32-40)53(42-19-7-1-8-20-42)43-21-9-2-10-22-43)59-52(50)41-33-37-47(38-34-41)54(44-23-11-3-12-24-44)45-25-13-4-14-26-45;2*1-3-2/h1-3,5-13,15-21,23-39,43H,4,14,22H2;2*3H,1H2,2H3.
What are the key properties of N-cyclohexa-2,4-dien-1-yl-4-[5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4-diphenoxyphosphorylthiophen-2-yl]-N-phenylaniline;bis(prop-1-ene)?
N-cyclohexa-2,4-dien-1-yl-4-[5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4-diphenoxyphosphorylthiophen-2-yl]-N-phenylaniline;bis(prop-1-ene) has a molecular weight of 891.13 g/mol, XLogP of 16.84, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-2,4-dien-1-yl-4-[5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4-diphenoxyphosphorylthiophen-2-yl]-N-phenylaniline;bis(prop-1-ene) is sourced from PubChem (CID 143308518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).