ethane;4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N,4-N-diphenyl-1-N-[4-(2,5,5-trimethylhexan-3-yl)phenyl]benzene-1,4-diamine

C41H52N2 — CID 143296033

IUPACethane;4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N,4-N-diphenyl-1-N-[4-(2,5,5-trimethylhexan-3-yl)phenyl]benzene-1,4-diamine
SMILESC/C=C\C(=C/C)N(c1ccccc1)c1ccc(N(c2ccccc2)c2ccc(C(CC(C)(C)C)C(C)C)cc2)cc1.CC
InChIInChI=1S/C39H46N2.C2H6/c1-8-16-32(9-2)40(33-17-12-10-13-18-33)36-25-27-37(28-26-36)41(34-19-14-11-15-20-34)35-23-21-31(22-24-35)38(30(3)4)29-39(5,6)7;1-2/h8-28,30,38H,29H2,1-7H3;1-2H3/b16-8-,32-9+;
InChIKeyLFUMQJFEUJDNCQ-IMDNVVBLSA-N
MW572.88 g/mol
LogP12.98
Rot. Bonds10

About ethane;4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N,4-N-diphenyl-1-N-[4-(2,5,5-trimethylhexan-3-yl)phenyl]benzene-1,4-diamine

ethane;4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N,4-N-diphenyl-1-N-[4-(2,5,5-trimethylhexan-3-yl)phenyl]benzene-1,4-diamine (PubChem CID 143296033) has the molecular formula C41H52N2 and a molecular weight of 572.88 g/mol. Its IUPAC name is ethane;4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N,4-N-diphenyl-1-N-[4-(2,5,5-trimethylhexan-3-yl)phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Nameethane;4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N,4-N-diphenyl-1-N-[4-(2,5,5-trimethylhexan-3-yl)phenyl]benzene-1,4-diamine
PubChem CID143296033
Molecular FormulaC41H52N2
Molecular Weight572.88 g/mol
Exact Mass572.41
IUPAC Nameethane;4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N,4-N-diphenyl-1-N-[4-(2,5,5-trimethylhexan-3-yl)phenyl]benzene-1,4-diamine
SMILESC/C=C\C(=C/C)N(c1ccccc1)c1ccc(N(c2ccccc2)c2ccc(C(CC(C)(C)C)C(C)C)cc2)cc1.CC
InChIInChI=1S/C39H46N2.C2H6/c1-8-16-32(9-2)40(33-17-12-10-13-18-33)36-25-27-37(28-26-36)41(34-19-14-11-15-20-34)35-23-21-31(22-24-35)38(30(3)4)29-39(5,6)7;1-2/h8-28,30,38H,29H2,1-7H3;1-2H3/b16-8-,32-9+;
InChIKeyLFUMQJFEUJDNCQ-IMDNVVBLSA-N
XLogP12.98
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.88
LogP ≤ 512.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N,4-N-diphenyl-1-N-[4-(2,5,5-trimethylhexan-3-yl)phenyl]benzene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N,4-N-diphenyl-1-N-[4-(2,5,5-trimethylhexan-3-yl)phenyl]benzene-1,4-diamine?
The IUPAC name of ethane;4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N,4-N-diphenyl-1-N-[4-(2,5,5-trimethylhexan-3-yl)phenyl]benzene-1,4-diamine (CID 143296033) is ethane;4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N,4-N-diphenyl-1-N-[4-(2,5,5-trimethylhexan-3-yl)phenyl]benzene-1,4-diamine.
What is the SMILES notation for ethane;4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N,4-N-diphenyl-1-N-[4-(2,5,5-trimethylhexan-3-yl)phenyl]benzene-1,4-diamine?
The canonical SMILES for ethane;4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N,4-N-diphenyl-1-N-[4-(2,5,5-trimethylhexan-3-yl)phenyl]benzene-1,4-diamine is C/C=C\C(=C/C)N(c1ccccc1)c1ccc(N(c2ccccc2)c2ccc(C(CC(C)(C)C)C(C)C)cc2)cc1.CC.
What is the InChIKey of ethane;4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N,4-N-diphenyl-1-N-[4-(2,5,5-trimethylhexan-3-yl)phenyl]benzene-1,4-diamine?
The InChIKey is LFUMQJFEUJDNCQ-IMDNVVBLSA-N. The full InChI is InChI=1S/C39H46N2.C2H6/c1-8-16-32(9-2)40(33-17-12-10-13-18-33)36-25-27-37(28-26-36)41(34-19-14-11-15-20-34)35-23-21-31(22-24-35)38(30(3)4)29-39(5,6)7;1-2/h8-28,30,38H,29H2,1-7H3;1-2H3/b16-8-,32-9+;.
What are the key properties of ethane;4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N,4-N-diphenyl-1-N-[4-(2,5,5-trimethylhexan-3-yl)phenyl]benzene-1,4-diamine?
ethane;4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N,4-N-diphenyl-1-N-[4-(2,5,5-trimethylhexan-3-yl)phenyl]benzene-1,4-diamine has a molecular weight of 572.88 g/mol, XLogP of 12.98, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N,4-N-diphenyl-1-N-[4-(2,5,5-trimethylhexan-3-yl)phenyl]benzene-1,4-diamine is sourced from PubChem (CID 143296033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).