4-N-(4a,8a-dihydronaphthalen-2-yl)-4-N-cyclohexa-2,4-dien-1-yl-1-N-(2,3-dihydronaphthalen-2-yl)-1-N-[(1E)-hexa-1,5-dienyl]cyclohexa-1,3-diene-1,4-diamine

C38H40N2 — CID 59523996

IUPAC4-N-(4a,8a-dihydronaphthalen-2-yl)-4-N-cyclohexa-2,4-dien-1-yl-1-N-(2,3-dihydronaphthalen-2-yl)-1-N-[(1E)-hexa-1,5-dienyl]cyclohexa-1,3-diene-1,4-diamine
SMILESC=CCC/C=C/N(C1=CC=C(N(C2=CC3C=CC=CC3C=C2)C2C=CC=CC2)CC1)C1C=c2ccccc2=CC1
InChIInChI=1S/C38H40N2/c1-2-3-4-12-27-39(37-21-19-30-13-8-10-15-32(30)28-37)34-23-25-36(26-24-34)40(35-17-6-5-7-18-35)38-22-20-31-14-9-11-16-33(31)29-38/h2,5-17,19-20,22-23,25,27-29,31,33,35,37H,1,3-4,18,21,24,26H2/b27-12+
InChIKeyCBKBYEIHZKAWCS-KKMKTNMSSA-N
MW524.75 g/mol
LogP7.36
Rot. Bonds9

About 4-N-(4a,8a-dihydronaphthalen-2-yl)-4-N-cyclohexa-2,4-dien-1-yl-1-N-(2,3-dihydronaphthalen-2-yl)-1-N-[(1E)-hexa-1,5-dienyl]cyclohexa-1,3-diene-1,4-diamine

4-N-(4a,8a-dihydronaphthalen-2-yl)-4-N-cyclohexa-2,4-dien-1-yl-1-N-(2,3-dihydronaphthalen-2-yl)-1-N-[(1E)-hexa-1,5-dienyl]cyclohexa-1,3-diene-1,4-diamine (PubChem CID 59523996) has the molecular formula C38H40N2 and a molecular weight of 524.75 g/mol. Its IUPAC name is 4-N-(4a,8a-dihydronaphthalen-2-yl)-4-N-cyclohexa-2,4-dien-1-yl-1-N-(2,3-dihydronaphthalen-2-yl)-1-N-[(1E)-hexa-1,5-dienyl]cyclohexa-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name4-N-(4a,8a-dihydronaphthalen-2-yl)-4-N-cyclohexa-2,4-dien-1-yl-1-N-(2,3-dihydronaphthalen-2-yl)-1-N-[(1E)-hexa-1,5-dienyl]cyclohexa-1,3-diene-1,4-diamine
PubChem CID59523996
Molecular FormulaC38H40N2
Molecular Weight524.75 g/mol
Exact Mass524.32
IUPAC Name4-N-(4a,8a-dihydronaphthalen-2-yl)-4-N-cyclohexa-2,4-dien-1-yl-1-N-(2,3-dihydronaphthalen-2-yl)-1-N-[(1E)-hexa-1,5-dienyl]cyclohexa-1,3-diene-1,4-diamine
SMILESC=CCC/C=C/N(C1=CC=C(N(C2=CC3C=CC=CC3C=C2)C2C=CC=CC2)CC1)C1C=c2ccccc2=CC1
InChIInChI=1S/C38H40N2/c1-2-3-4-12-27-39(37-21-19-30-13-8-10-15-32(30)28-37)34-23-25-36(26-24-34)40(35-17-6-5-7-18-35)38-22-20-31-14-9-11-16-33(31)29-38/h2,5-17,19-20,22-23,25,27-29,31,33,35,37H,1,3-4,18,21,24,26H2/b27-12+
InChIKeyCBKBYEIHZKAWCS-KKMKTNMSSA-N
XLogP7.36
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.75
LogP ≤ 57.36
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'}

Analyze 4-N-(4a,8a-dihydronaphthalen-2-yl)-4-N-cyclohexa-2,4-dien-1-yl-1-N-(2,3-dihydronaphthalen-2-yl)-1-N-[(1E)-hexa-1,5-dienyl]cyclohexa-1,3-diene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4a,8a-dihydronaphthalen-2-yl)-4-N-cyclohexa-2,4-dien-1-yl-1-N-(2,3-dihydronaphthalen-2-yl)-1-N-[(1E)-hexa-1,5-dienyl]cyclohexa-1,3-diene-1,4-diamine?
The IUPAC name of 4-N-(4a,8a-dihydronaphthalen-2-yl)-4-N-cyclohexa-2,4-dien-1-yl-1-N-(2,3-dihydronaphthalen-2-yl)-1-N-[(1E)-hexa-1,5-dienyl]cyclohexa-1,3-diene-1,4-diamine (CID 59523996) is 4-N-(4a,8a-dihydronaphthalen-2-yl)-4-N-cyclohexa-2,4-dien-1-yl-1-N-(2,3-dihydronaphthalen-2-yl)-1-N-[(1E)-hexa-1,5-dienyl]cyclohexa-1,3-diene-1,4-diamine.
What is the SMILES notation for 4-N-(4a,8a-dihydronaphthalen-2-yl)-4-N-cyclohexa-2,4-dien-1-yl-1-N-(2,3-dihydronaphthalen-2-yl)-1-N-[(1E)-hexa-1,5-dienyl]cyclohexa-1,3-diene-1,4-diamine?
The canonical SMILES for 4-N-(4a,8a-dihydronaphthalen-2-yl)-4-N-cyclohexa-2,4-dien-1-yl-1-N-(2,3-dihydronaphthalen-2-yl)-1-N-[(1E)-hexa-1,5-dienyl]cyclohexa-1,3-diene-1,4-diamine is C=CCC/C=C/N(C1=CC=C(N(C2=CC3C=CC=CC3C=C2)C2C=CC=CC2)CC1)C1C=c2ccccc2=CC1.
What is the InChIKey of 4-N-(4a,8a-dihydronaphthalen-2-yl)-4-N-cyclohexa-2,4-dien-1-yl-1-N-(2,3-dihydronaphthalen-2-yl)-1-N-[(1E)-hexa-1,5-dienyl]cyclohexa-1,3-diene-1,4-diamine?
The InChIKey is CBKBYEIHZKAWCS-KKMKTNMSSA-N. The full InChI is InChI=1S/C38H40N2/c1-2-3-4-12-27-39(37-21-19-30-13-8-10-15-32(30)28-37)34-23-25-36(26-24-34)40(35-17-6-5-7-18-35)38-22-20-31-14-9-11-16-33(31)29-38/h2,5-17,19-20,22-23,25,27-29,31,33,35,37H,1,3-4,18,21,24,26H2/b27-12+.
What are the key properties of 4-N-(4a,8a-dihydronaphthalen-2-yl)-4-N-cyclohexa-2,4-dien-1-yl-1-N-(2,3-dihydronaphthalen-2-yl)-1-N-[(1E)-hexa-1,5-dienyl]cyclohexa-1,3-diene-1,4-diamine?
4-N-(4a,8a-dihydronaphthalen-2-yl)-4-N-cyclohexa-2,4-dien-1-yl-1-N-(2,3-dihydronaphthalen-2-yl)-1-N-[(1E)-hexa-1,5-dienyl]cyclohexa-1,3-diene-1,4-diamine has a molecular weight of 524.75 g/mol, XLogP of 7.36, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4a,8a-dihydronaphthalen-2-yl)-4-N-cyclohexa-2,4-dien-1-yl-1-N-(2,3-dihydronaphthalen-2-yl)-1-N-[(1E)-hexa-1,5-dienyl]cyclohexa-1,3-diene-1,4-diamine is sourced from PubChem (CID 59523996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).