3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,3-N-triphenylphenanthrene-1,3-diamine

C39H32N2 — CID 166867609

IUPAC3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,3-N-triphenylphenanthrene-1,3-diamine
SMILESC=C/C=C\C=C(/C)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)c2ccc3ccccc3c2c1
InChIInChI=1S/C39H32N2/c1-3-4-8-17-30(2)40(32-19-9-5-10-20-32)35-28-38-36-25-16-15-18-31(36)26-27-37(38)39(29-35)41(33-21-11-6-12-22-33)34-23-13-7-14-24-34/h3-29H,1H2,2H3/b8-4-,30-17+
InChIKeyIGAMMAMWVAHWCU-RTPHLGQASA-N
MW528.70 g/mol
LogP11.25
Rot. Bonds8

About 3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,3-N-triphenylphenanthrene-1,3-diamine

3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,3-N-triphenylphenanthrene-1,3-diamine (PubChem CID 166867609) has the molecular formula C39H32N2 and a molecular weight of 528.70 g/mol. Its IUPAC name is 3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,3-N-triphenylphenanthrene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,3-N-triphenylphenanthrene-1,3-diamine
PubChem CID166867609
Molecular FormulaC39H32N2
Molecular Weight528.70 g/mol
Exact Mass528.26
IUPAC Name3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,3-N-triphenylphenanthrene-1,3-diamine
SMILESC=C/C=C\C=C(/C)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)c2ccc3ccccc3c2c1
InChIInChI=1S/C39H32N2/c1-3-4-8-17-30(2)40(32-19-9-5-10-20-32)35-28-38-36-25-16-15-18-31(36)26-27-37(38)39(29-35)41(33-21-11-6-12-22-33)34-23-13-7-14-24-34/h3-29H,1H2,2H3/b8-4-,30-17+
InChIKeyIGAMMAMWVAHWCU-RTPHLGQASA-N
XLogP11.25
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 511.25
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-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N,4-diphenylaniline
CID 88961504
N-phenyl-N-[4-(2-phenylethenyl)phenyl]chrysen-6-amine
CID 76589956
1-N,3-N-bis(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylphenanthrene-1,3-diamine
CID 162490122
N,N-bis(3-methylphenyl)chrysen-6-amine
CID 23520689
N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-iodoaniline
CID 170206355
N-(3-phenylphenyl)-N-(4-phenylphenyl)chrysen-6-amine
CID 170135249
N-phenanthren-3-yl-N-(3-phenylphenyl)chrysen-6-amine
CID 170135539
N-chrysen-6-yl-N-phenylnaphtho[2,1-b][1]benzofuran-10-amine
CID 170140340
N-[(2E,4Z)-hexa-2,4-dien-2-yl]-N-phenyl-4-triphenylen-2-ylaniline
CID 144920579
N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methyl-N-[4-(4-methylphenyl)phenyl]aniline
CID 89229629
N-(4-methylphenyl)-N-phenylphenanthren-1-amine
CID 140898022
9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-11,11,32,32-tetramethyl-5,5,18,18-tetraoctyl-N,N-diphenyl-10-[(E)-2-(N-phenylanilino)prop-1-enyl]nonacyclo[17.15.0.02,17.04,15.06,14.08,12.021,33.022,31.023,28]tetratriaconta-1(34),2(17),3,6,8(12),9,13,15,19,21(33),22(31),23,25,27,29-pentadecaen-29-amine
CID 146343332

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,3-N-triphenylphenanthrene-1,3-diamine?
The IUPAC name of 3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,3-N-triphenylphenanthrene-1,3-diamine (CID 166867609) is 3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,3-N-triphenylphenanthrene-1,3-diamine.
What is the SMILES notation for 3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,3-N-triphenylphenanthrene-1,3-diamine?
The canonical SMILES for 3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,3-N-triphenylphenanthrene-1,3-diamine is C=C/C=C\C=C(/C)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)c2ccc3ccccc3c2c1.
What is the InChIKey of 3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,3-N-triphenylphenanthrene-1,3-diamine?
The InChIKey is IGAMMAMWVAHWCU-RTPHLGQASA-N. The full InChI is InChI=1S/C39H32N2/c1-3-4-8-17-30(2)40(32-19-9-5-10-20-32)35-28-38-36-25-16-15-18-31(36)26-27-37(38)39(29-35)41(33-21-11-6-12-22-33)34-23-13-7-14-24-34/h3-29H,1H2,2H3/b8-4-,30-17+.
What are the key properties of 3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,3-N-triphenylphenanthrene-1,3-diamine?
3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,3-N-triphenylphenanthrene-1,3-diamine has a molecular weight of 528.70 g/mol, XLogP of 11.25, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,3-N-triphenylphenanthrene-1,3-diamine is sourced from PubChem (CID 166867609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).