ethane;4-N-[4-[4-(N-[4-[N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-iodophenyl)anilino]phenyl]anilino)phenoxy]phenyl]-1-N,4-N-diphenyl-1-N-[4-(3-phosphanylphenyl)phenyl]benzene-1,4-diamine

C74H62IN4OP — CID 145470249

IUPACethane;4-N-[4-[4-(N-[4-[N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-iodophenyl)anilino]phenyl]anilino)phenoxy]phenyl]-1-N,4-N-diphenyl-1-N-[4-(3-phosphanylphenyl)phenyl]benzene-1,4-diamine
SMILESC=C/C=C(\C=C)N(c1ccc(-c2cccc(I)c2)cc1)c1ccc(N(c2ccccc2)c2ccc(Oc3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccc(-c6cccc(P)c6)cc5)cc4)cc3)cc2)cc1.CC
InChIInChI=1S/C72H56IN4OP.C2H6/c1-3-16-58(4-2)74(62-31-27-53(28-32-62)55-17-14-19-57(73)51-55)64-35-37-66(38-36-64)76(60-22-10-6-11-23-60)68-43-47-70(48-44-68)78-71-49-45-69(46-50-71)77(61-24-12-7-13-25-61)67-41-39-65(40-42-67)75(59-20-8-5-9-21-59)63-33-29-54(30-34-63)56-18-15-26-72(79)52-56;1-2/h3-52H,1-2,79H2;1-2H3/b58-16+;
InChIKeyLVWFKDAPZPXKLY-QYMJVHKKSA-N
MW1181.22 g/mol
LogP21.75
Rot. Bonds18

About ethane;4-N-[4-[4-(N-[4-[N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-iodophenyl)anilino]phenyl]anilino)phenoxy]phenyl]-1-N,4-N-diphenyl-1-N-[4-(3-phosphanylphenyl)phenyl]benzene-1,4-diamine

ethane;4-N-[4-[4-(N-[4-[N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-iodophenyl)anilino]phenyl]anilino)phenoxy]phenyl]-1-N,4-N-diphenyl-1-N-[4-(3-phosphanylphenyl)phenyl]benzene-1,4-diamine (PubChem CID 145470249) has the molecular formula C74H62IN4OP and a molecular weight of 1181.22 g/mol. Its IUPAC name is ethane;4-N-[4-[4-(N-[4-[N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-iodophenyl)anilino]phenyl]anilino)phenoxy]phenyl]-1-N,4-N-diphenyl-1-N-[4-(3-phosphanylphenyl)phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Nameethane;4-N-[4-[4-(N-[4-[N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-iodophenyl)anilino]phenyl]anilino)phenoxy]phenyl]-1-N,4-N-diphenyl-1-N-[4-(3-phosphanylphenyl)phenyl]benzene-1,4-diamine
PubChem CID145470249
Molecular FormulaC74H62IN4OP
Molecular Weight1181.22 g/mol
Exact Mass1180.37
IUPAC Nameethane;4-N-[4-[4-(N-[4-[N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-iodophenyl)anilino]phenyl]anilino)phenoxy]phenyl]-1-N,4-N-diphenyl-1-N-[4-(3-phosphanylphenyl)phenyl]benzene-1,4-diamine
SMILESC=C/C=C(\C=C)N(c1ccc(-c2cccc(I)c2)cc1)c1ccc(N(c2ccccc2)c2ccc(Oc3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccc(-c6cccc(P)c6)cc5)cc4)cc3)cc2)cc1.CC
InChIInChI=1S/C72H56IN4OP.C2H6/c1-3-16-58(4-2)74(62-31-27-53(28-32-62)55-17-14-19-57(73)51-55)64-35-37-66(38-36-64)76(60-22-10-6-11-23-60)68-43-47-70(48-44-68)78-71-49-45-69(46-50-71)77(61-24-12-7-13-25-61)67-41-39-65(40-42-67)75(59-20-8-5-9-21-59)63-33-29-54(30-34-63)56-18-15-26-72(79)52-56;1-2/h3-52H,1-2,79H2;1-2H3/b58-16+;
InChIKeyLVWFKDAPZPXKLY-QYMJVHKKSA-N
XLogP21.75
TPSA22.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001181.22
LogP ≤ 521.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;4-N-[4-[4-(N-[4-[N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-iodophenyl)anilino]phenyl]anilino)phenoxy]phenyl]-1-N,4-N-diphenyl-1-N-[4-(3-phosphanylphenyl)phenyl]benzene-1,4-diamine with MolForge

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Related Compounds

ethane;N-[3-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-naphthalen-2-ylamino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 145407631
4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]-N,N-diphenylaniline
CID 144794332
N-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline
CID 166937509
1-N,1-N-diphenyl-4-N-[(2E,4E)-5-(N-[4-(N-phenylanilino)phenyl]anilino)hepta-2,4,6-trien-2-yl]-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 130205076
4-(4-bromophenyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylaniline
CID 145273368
N-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-N-phenylpyridin-3-amine
CID 142949785
1-N,4-N-bis(3-ethenoxyphenyl)-1-N,4-N-bis[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,4-diamine
CID 144980538
N-cyclohexa-1,5-dien-1-yl-3-[2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 145117481
N,N-diphenyl-3-[3-(N-phenylanilino)phenyl]aniline;N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]aniline;N,N-diphenyl-4-[4-(N-phenylanilino)phenyl]aniline;N,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline;N,N-diphenyl-4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline;ethane
CID 159114076
ethane;4-(4-phenylphenyl)-N,N-bis[4-(4-phenylphenyl)phenyl]aniline;4-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 158849032
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
4-[4-(N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-phenylanilino)-N-methylanilino]phenol
CID 143685205

Frequently Asked Questions

What is the IUPAC name of ethane;4-N-[4-[4-(N-[4-[N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-iodophenyl)anilino]phenyl]anilino)phenoxy]phenyl]-1-N,4-N-diphenyl-1-N-[4-(3-phosphanylphenyl)phenyl]benzene-1,4-diamine?
The IUPAC name of ethane;4-N-[4-[4-(N-[4-[N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-iodophenyl)anilino]phenyl]anilino)phenoxy]phenyl]-1-N,4-N-diphenyl-1-N-[4-(3-phosphanylphenyl)phenyl]benzene-1,4-diamine (CID 145470249) is ethane;4-N-[4-[4-(N-[4-[N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-iodophenyl)anilino]phenyl]anilino)phenoxy]phenyl]-1-N,4-N-diphenyl-1-N-[4-(3-phosphanylphenyl)phenyl]benzene-1,4-diamine.
What is the SMILES notation for ethane;4-N-[4-[4-(N-[4-[N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-iodophenyl)anilino]phenyl]anilino)phenoxy]phenyl]-1-N,4-N-diphenyl-1-N-[4-(3-phosphanylphenyl)phenyl]benzene-1,4-diamine?
The canonical SMILES for ethane;4-N-[4-[4-(N-[4-[N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-iodophenyl)anilino]phenyl]anilino)phenoxy]phenyl]-1-N,4-N-diphenyl-1-N-[4-(3-phosphanylphenyl)phenyl]benzene-1,4-diamine is C=C/C=C(\C=C)N(c1ccc(-c2cccc(I)c2)cc1)c1ccc(N(c2ccccc2)c2ccc(Oc3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccc(-c6cccc(P)c6)cc5)cc4)cc3)cc2)cc1.CC.
What is the InChIKey of ethane;4-N-[4-[4-(N-[4-[N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-iodophenyl)anilino]phenyl]anilino)phenoxy]phenyl]-1-N,4-N-diphenyl-1-N-[4-(3-phosphanylphenyl)phenyl]benzene-1,4-diamine?
The InChIKey is LVWFKDAPZPXKLY-QYMJVHKKSA-N. The full InChI is InChI=1S/C72H56IN4OP.C2H6/c1-3-16-58(4-2)74(62-31-27-53(28-32-62)55-17-14-19-57(73)51-55)64-35-37-66(38-36-64)76(60-22-10-6-11-23-60)68-43-47-70(48-44-68)78-71-49-45-69(46-50-71)77(61-24-12-7-13-25-61)67-41-39-65(40-42-67)75(59-20-8-5-9-21-59)63-33-29-54(30-34-63)56-18-15-26-72(79)52-56;1-2/h3-52H,1-2,79H2;1-2H3/b58-16+;.
What are the key properties of ethane;4-N-[4-[4-(N-[4-[N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-iodophenyl)anilino]phenyl]anilino)phenoxy]phenyl]-1-N,4-N-diphenyl-1-N-[4-(3-phosphanylphenyl)phenyl]benzene-1,4-diamine?
ethane;4-N-[4-[4-(N-[4-[N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-iodophenyl)anilino]phenyl]anilino)phenoxy]phenyl]-1-N,4-N-diphenyl-1-N-[4-(3-phosphanylphenyl)phenyl]benzene-1,4-diamine has a molecular weight of 1181.22 g/mol, XLogP of 21.75, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-N-[4-[4-(N-[4-[N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-iodophenyl)anilino]phenyl]anilino)phenoxy]phenyl]-1-N,4-N-diphenyl-1-N-[4-(3-phosphanylphenyl)phenyl]benzene-1,4-diamine is sourced from PubChem (CID 145470249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).