ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(1,10-phenanthrolin-3-yl)-N-phenylaniline

C33H31N3 — CID 142805129

IUPACethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(1,10-phenanthrolin-3-yl)-N-phenylaniline
SMILESC=C/C=C(\C=C/C)N(c1ccccc1)c1ccc(-c2cnc3c(ccc4cccnc43)c2)cc1.CC
InChIInChI=1S/C31H25N3.C2H6/c1-3-9-27(10-4-2)34(28-12-6-5-7-13-28)29-18-16-23(17-19-29)26-21-25-15-14-24-11-8-20-32-30(24)31(25)33-22-26;1-2/h3-22H,1H2,2H3;1-2H3/b10-4-,27-9+;
InChIKeyVSVHRDCFIOMHNK-ZZZYLQKCSA-N
MW469.63 g/mol
LogP9.26
Rot. Bonds6

About ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(1,10-phenanthrolin-3-yl)-N-phenylaniline

ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(1,10-phenanthrolin-3-yl)-N-phenylaniline (PubChem CID 142805129) has the molecular formula C33H31N3 and a molecular weight of 469.63 g/mol. Its IUPAC name is ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(1,10-phenanthrolin-3-yl)-N-phenylaniline.

Molecular Properties

Compound Nameethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(1,10-phenanthrolin-3-yl)-N-phenylaniline
PubChem CID142805129
Molecular FormulaC33H31N3
Molecular Weight469.63 g/mol
Exact Mass469.25
IUPAC Nameethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(1,10-phenanthrolin-3-yl)-N-phenylaniline
SMILESC=C/C=C(\C=C/C)N(c1ccccc1)c1ccc(-c2cnc3c(ccc4cccnc43)c2)cc1.CC
InChIInChI=1S/C31H25N3.C2H6/c1-3-9-27(10-4-2)34(28-12-6-5-7-13-28)29-18-16-23(17-19-29)26-21-25-15-14-24-11-8-20-32-30(24)31(25)33-22-26;1-2/h3-22H,1H2,2H3;1-2H3/b10-4-,27-9+;
InChIKeyVSVHRDCFIOMHNK-ZZZYLQKCSA-N
XLogP9.26
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline
CID 118405011
ethane;N-[4-[4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-naphthalen-1-ylamino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 144918413
N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methyl-N-phenylaniline
CID 143789857
N,N-bis[4-(1,10-phenanthrolin-3-yl)phenyl]-7-phenylphenanthren-2-amine
CID 170404750
4-[4-(N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-phenylanilino)-N-methylanilino]phenol
CID 143685205
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
9-[4-(1,10-phenanthrolin-3-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
CID 130354202
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
3-[6-(1,10-phenanthrolin-3-yl)-2-phenylpyrimidin-4-yl]-1,10-phenanthroline
CID 146474053
N-[4-[4-[dibenzothiophen-3-yl-[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]phenyl]phenyl]-N-phenyldibenzothiophen-3-amine
CID 167093363
9-[3-[4-(1,10-phenanthrolin-3-yl)phenyl]-5-[3-(N-phenylanilino)carbazol-9-yl]phenyl]-N,N-diphenylcarbazol-3-amine
CID 130354115
N-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-N-phenylpyridin-3-amine
CID 142949785

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(1,10-phenanthrolin-3-yl)-N-phenylaniline?
The IUPAC name of ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(1,10-phenanthrolin-3-yl)-N-phenylaniline (CID 142805129) is ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(1,10-phenanthrolin-3-yl)-N-phenylaniline.
What is the SMILES notation for ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(1,10-phenanthrolin-3-yl)-N-phenylaniline?
The canonical SMILES for ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(1,10-phenanthrolin-3-yl)-N-phenylaniline is C=C/C=C(\C=C/C)N(c1ccccc1)c1ccc(-c2cnc3c(ccc4cccnc43)c2)cc1.CC.
What is the InChIKey of ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(1,10-phenanthrolin-3-yl)-N-phenylaniline?
The InChIKey is VSVHRDCFIOMHNK-ZZZYLQKCSA-N. The full InChI is InChI=1S/C31H25N3.C2H6/c1-3-9-27(10-4-2)34(28-12-6-5-7-13-28)29-18-16-23(17-19-29)26-21-25-15-14-24-11-8-20-32-30(24)31(25)33-22-26;1-2/h3-22H,1H2,2H3;1-2H3/b10-4-,27-9+;.
What are the key properties of ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(1,10-phenanthrolin-3-yl)-N-phenylaniline?
ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(1,10-phenanthrolin-3-yl)-N-phenylaniline has a molecular weight of 469.63 g/mol, XLogP of 9.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(1,10-phenanthrolin-3-yl)-N-phenylaniline is sourced from PubChem (CID 142805129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).