ethane;1-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-pent-4-enyl-1-N,4-N-diphenylbenzene-1,4-diamine;2-methylpropane

C42H56N2 — CID 145276184

IUPACethane;1-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-pent-4-enyl-1-N,4-N-diphenylbenzene-1,4-diamine;2-methylpropane
SMILESC=C/C=C(\C=C/C)N(c1ccccc1)c1ccc(N(C(/C=C\C)=C/C)c2ccccc2)cc1CCCC=C.CC.CC(C)C
InChIInChI=1S/C36H40N2.C4H10.C2H6/c1-6-11-14-22-30-29-35(37(31(10-5)19-7-2)33-23-15-12-16-24-33)27-28-36(30)38(32(20-8-3)21-9-4)34-25-17-13-18-26-34;1-4(2)3;1-2/h6-10,12-13,15-21,23-29H,1,3,11,14,22H2,2,4-5H3;4H,1-3H3;1-2H3/b19-7-,21-9-,31-10+,32-20+;;
InChIKeyQRKPDKYLDOMTBL-WMJVTLGFSA-N
MW588.92 g/mol
LogP13.29
Rot. Bonds13

About ethane;1-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-pent-4-enyl-1-N,4-N-diphenylbenzene-1,4-diamine;2-methylpropane

ethane;1-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-pent-4-enyl-1-N,4-N-diphenylbenzene-1,4-diamine;2-methylpropane (PubChem CID 145276184) has the molecular formula C42H56N2 and a molecular weight of 588.92 g/mol. Its IUPAC name is ethane;1-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-pent-4-enyl-1-N,4-N-diphenylbenzene-1,4-diamine;2-methylpropane.

Molecular Properties

Compound Nameethane;1-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-pent-4-enyl-1-N,4-N-diphenylbenzene-1,4-diamine;2-methylpropane
PubChem CID145276184
Molecular FormulaC42H56N2
Molecular Weight588.92 g/mol
Exact Mass588.44
IUPAC Nameethane;1-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-pent-4-enyl-1-N,4-N-diphenylbenzene-1,4-diamine;2-methylpropane
SMILESC=C/C=C(\C=C/C)N(c1ccccc1)c1ccc(N(C(/C=C\C)=C/C)c2ccccc2)cc1CCCC=C.CC.CC(C)C
InChIInChI=1S/C36H40N2.C4H10.C2H6/c1-6-11-14-22-30-29-35(37(31(10-5)19-7-2)33-23-15-12-16-24-33)27-28-36(30)38(32(20-8-3)21-9-4)34-25-17-13-18-26-34;1-4(2)3;1-2/h6-10,12-13,15-21,23-29H,1,3,11,14,22H2,2,4-5H3;4H,1-3H3;1-2H3/b19-7-,21-9-,31-10+,32-20+;;
InChIKeyQRKPDKYLDOMTBL-WMJVTLGFSA-N
XLogP13.29
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.92
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-pent-4-enyl-1-N,4-N-diphenylbenzene-1,4-diamine;2-methylpropane?
The IUPAC name of ethane;1-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-pent-4-enyl-1-N,4-N-diphenylbenzene-1,4-diamine;2-methylpropane (CID 145276184) is ethane;1-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-pent-4-enyl-1-N,4-N-diphenylbenzene-1,4-diamine;2-methylpropane.
What is the SMILES notation for ethane;1-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-pent-4-enyl-1-N,4-N-diphenylbenzene-1,4-diamine;2-methylpropane?
The canonical SMILES for ethane;1-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-pent-4-enyl-1-N,4-N-diphenylbenzene-1,4-diamine;2-methylpropane is C=C/C=C(\C=C/C)N(c1ccccc1)c1ccc(N(C(/C=C\C)=C/C)c2ccccc2)cc1CCCC=C.CC.CC(C)C.
What is the InChIKey of ethane;1-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-pent-4-enyl-1-N,4-N-diphenylbenzene-1,4-diamine;2-methylpropane?
The InChIKey is QRKPDKYLDOMTBL-WMJVTLGFSA-N. The full InChI is InChI=1S/C36H40N2.C4H10.C2H6/c1-6-11-14-22-30-29-35(37(31(10-5)19-7-2)33-23-15-12-16-24-33)27-28-36(30)38(32(20-8-3)21-9-4)34-25-17-13-18-26-34;1-4(2)3;1-2/h6-10,12-13,15-21,23-29H,1,3,11,14,22H2,2,4-5H3;4H,1-3H3;1-2H3/b19-7-,21-9-,31-10+,32-20+;;.
What are the key properties of ethane;1-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-pent-4-enyl-1-N,4-N-diphenylbenzene-1,4-diamine;2-methylpropane?
ethane;1-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-pent-4-enyl-1-N,4-N-diphenylbenzene-1,4-diamine;2-methylpropane has a molecular weight of 588.92 g/mol, XLogP of 13.29, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-pent-4-enyl-1-N,4-N-diphenylbenzene-1,4-diamine;2-methylpropane is sourced from PubChem (CID 145276184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).