4-ethyl-6-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-N-[(3E)-hexa-1,3-dien-3-yl]-6-N-(4-methylphenyl)-2-N-phenyl-8-propan-2-ylnaphthalene-2,6-diamine

C41H46N2 — CID 143959467

IUPAC4-ethyl-6-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-N-[(3E)-hexa-1,3-dien-3-yl]-6-N-(4-methylphenyl)-2-N-phenyl-8-propan-2-ylnaphthalene-2,6-diamine
SMILESC=C/C=C(\C=C/C)N(c1ccc(C)cc1)c1cc(C(C)C)c2cc(N(/C(C=C)=C/CC)c3ccccc3)cc(CC)c2c1
InChIInChI=1S/C41H46N2/c1-9-17-33(13-5)42(35-20-15-14-16-21-35)37-26-32(12-4)40-28-38(27-39(30(6)7)41(40)29-37)43(34(18-10-2)19-11-3)36-24-22-31(8)23-25-36/h10-11,13-30H,2,5,9,12H2,1,3-4,6-8H3/b19-11-,33-17+,34-18+
InChIKeyMVWHJWAVODJETG-UBSCRAEGSA-N
MW566.83 g/mol
LogP12.24
Rot. Bonds12

About 4-ethyl-6-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-N-[(3E)-hexa-1,3-dien-3-yl]-6-N-(4-methylphenyl)-2-N-phenyl-8-propan-2-ylnaphthalene-2,6-diamine

4-ethyl-6-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-N-[(3E)-hexa-1,3-dien-3-yl]-6-N-(4-methylphenyl)-2-N-phenyl-8-propan-2-ylnaphthalene-2,6-diamine (PubChem CID 143959467) has the molecular formula C41H46N2 and a molecular weight of 566.83 g/mol. Its IUPAC name is 4-ethyl-6-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-N-[(3E)-hexa-1,3-dien-3-yl]-6-N-(4-methylphenyl)-2-N-phenyl-8-propan-2-ylnaphthalene-2,6-diamine.

Molecular Properties

Compound Name4-ethyl-6-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-N-[(3E)-hexa-1,3-dien-3-yl]-6-N-(4-methylphenyl)-2-N-phenyl-8-propan-2-ylnaphthalene-2,6-diamine
PubChem CID143959467
Molecular FormulaC41H46N2
Molecular Weight566.83 g/mol
Exact Mass566.37
IUPAC Name4-ethyl-6-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-N-[(3E)-hexa-1,3-dien-3-yl]-6-N-(4-methylphenyl)-2-N-phenyl-8-propan-2-ylnaphthalene-2,6-diamine
SMILESC=C/C=C(\C=C/C)N(c1ccc(C)cc1)c1cc(C(C)C)c2cc(N(/C(C=C)=C/CC)c3ccccc3)cc(CC)c2c1
InChIInChI=1S/C41H46N2/c1-9-17-33(13-5)42(35-20-15-14-16-21-35)37-26-32(12-4)40-28-38(27-39(30(6)7)41(40)29-37)43(34(18-10-2)19-11-3)36-24-22-31(8)23-25-36/h10-11,13-30H,2,5,9,12H2,1,3-4,6-8H3/b19-11-,33-17+,34-18+
InChIKeyMVWHJWAVODJETG-UBSCRAEGSA-N
XLogP12.24
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.83
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-ethyl-6-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-N-[(3E)-hexa-1,3-dien-3-yl]-6-N-(4-methylphenyl)-2-N-phenyl-8-propan-2-ylnaphthalene-2,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-N-[(3E)-hexa-1,3-dien-3-yl]-6-N-(4-methylphenyl)-2-N-phenyl-8-propan-2-ylnaphthalene-2,6-diamine?
The IUPAC name of 4-ethyl-6-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-N-[(3E)-hexa-1,3-dien-3-yl]-6-N-(4-methylphenyl)-2-N-phenyl-8-propan-2-ylnaphthalene-2,6-diamine (CID 143959467) is 4-ethyl-6-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-N-[(3E)-hexa-1,3-dien-3-yl]-6-N-(4-methylphenyl)-2-N-phenyl-8-propan-2-ylnaphthalene-2,6-diamine.
What is the SMILES notation for 4-ethyl-6-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-N-[(3E)-hexa-1,3-dien-3-yl]-6-N-(4-methylphenyl)-2-N-phenyl-8-propan-2-ylnaphthalene-2,6-diamine?
The canonical SMILES for 4-ethyl-6-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-N-[(3E)-hexa-1,3-dien-3-yl]-6-N-(4-methylphenyl)-2-N-phenyl-8-propan-2-ylnaphthalene-2,6-diamine is C=C/C=C(\C=C/C)N(c1ccc(C)cc1)c1cc(C(C)C)c2cc(N(/C(C=C)=C/CC)c3ccccc3)cc(CC)c2c1.
What is the InChIKey of 4-ethyl-6-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-N-[(3E)-hexa-1,3-dien-3-yl]-6-N-(4-methylphenyl)-2-N-phenyl-8-propan-2-ylnaphthalene-2,6-diamine?
The InChIKey is MVWHJWAVODJETG-UBSCRAEGSA-N. The full InChI is InChI=1S/C41H46N2/c1-9-17-33(13-5)42(35-20-15-14-16-21-35)37-26-32(12-4)40-28-38(27-39(30(6)7)41(40)29-37)43(34(18-10-2)19-11-3)36-24-22-31(8)23-25-36/h10-11,13-30H,2,5,9,12H2,1,3-4,6-8H3/b19-11-,33-17+,34-18+.
What are the key properties of 4-ethyl-6-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-N-[(3E)-hexa-1,3-dien-3-yl]-6-N-(4-methylphenyl)-2-N-phenyl-8-propan-2-ylnaphthalene-2,6-diamine?
4-ethyl-6-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-N-[(3E)-hexa-1,3-dien-3-yl]-6-N-(4-methylphenyl)-2-N-phenyl-8-propan-2-ylnaphthalene-2,6-diamine has a molecular weight of 566.83 g/mol, XLogP of 12.24, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-N-[(3E)-hexa-1,3-dien-3-yl]-6-N-(4-methylphenyl)-2-N-phenyl-8-propan-2-ylnaphthalene-2,6-diamine is sourced from PubChem (CID 143959467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).