N-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-5-[4-(4-oct-1-en-3-ylcyclohexa-2,4-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]aniline

C48H59N — CID 88530010

IUPACN-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-5-[4-(4-oct-1-en-3-ylcyclohexa-2,4-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]aniline
SMILESC=CC(CCCCC)C1=CCC(C2CCC(C(C)C/C=C(\CNc3ccccc3)C3=CC=C(C4=CC=CCC4)CC3)=C3C=CC=CC32)C=C1
InChIInChI=1S/C48H59N/c1-4-6-9-16-37(5-2)39-29-31-42(32-30-39)46-34-33-45(47-21-14-15-22-48(46)47)36(3)23-24-43(35-49-44-19-12-8-13-20-44)41-27-25-40(26-28-41)38-17-10-7-11-18-38/h5,7-8,10,12-15,17,19-22,24-25,27,29-31,36-37,42,46,48-49H,2,4,6,9,11,16,18,23,26,28,32-35H2,1,3H3/b43-24+
InChIKeyFUQZBQIAHYLOED-RWOOANICSA-N
MW650.01 g/mol
LogP13.31
Rot. Bonds15

About N-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-5-[4-(4-oct-1-en-3-ylcyclohexa-2,4-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]aniline

N-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-5-[4-(4-oct-1-en-3-ylcyclohexa-2,4-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]aniline (PubChem CID 88530010) has the molecular formula C48H59N and a molecular weight of 650.01 g/mol. Its IUPAC name is N-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-5-[4-(4-oct-1-en-3-ylcyclohexa-2,4-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]aniline.

Molecular Properties

Compound NameN-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-5-[4-(4-oct-1-en-3-ylcyclohexa-2,4-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]aniline
PubChem CID88530010
Molecular FormulaC48H59N
Molecular Weight650.01 g/mol
Exact Mass649.46
IUPAC NameN-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-5-[4-(4-oct-1-en-3-ylcyclohexa-2,4-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]aniline
SMILESC=CC(CCCCC)C1=CCC(C2CCC(C(C)C/C=C(\CNc3ccccc3)C3=CC=C(C4=CC=CCC4)CC3)=C3C=CC=CC32)C=C1
InChIInChI=1S/C48H59N/c1-4-6-9-16-37(5-2)39-29-31-42(32-30-39)46-34-33-45(47-21-14-15-22-48(46)47)36(3)23-24-43(35-49-44-19-12-8-13-20-44)41-27-25-40(26-28-41)38-17-10-7-11-18-38/h5,7-8,10,12-15,17,19-22,24-25,27,29-31,36-37,42,46,48-49H,2,4,6,9,11,16,18,23,26,28,32-35H2,1,3H3/b43-24+
InChIKeyFUQZBQIAHYLOED-RWOOANICSA-N
XLogP13.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.01
LogP ≤ 513.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-5-[4-(4-oct-1-en-3-ylcyclohexa-2,4-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-5-[4-(4-oct-1-en-3-ylcyclohexa-2,4-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]aniline?
The IUPAC name of N-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-5-[4-(4-oct-1-en-3-ylcyclohexa-2,4-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]aniline (CID 88530010) is N-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-5-[4-(4-oct-1-en-3-ylcyclohexa-2,4-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]aniline.
What is the SMILES notation for N-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-5-[4-(4-oct-1-en-3-ylcyclohexa-2,4-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]aniline?
The canonical SMILES for N-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-5-[4-(4-oct-1-en-3-ylcyclohexa-2,4-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]aniline is C=CC(CCCCC)C1=CCC(C2CCC(C(C)C/C=C(\CNc3ccccc3)C3=CC=C(C4=CC=CCC4)CC3)=C3C=CC=CC32)C=C1.
What is the InChIKey of N-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-5-[4-(4-oct-1-en-3-ylcyclohexa-2,4-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]aniline?
The InChIKey is FUQZBQIAHYLOED-RWOOANICSA-N. The full InChI is InChI=1S/C48H59N/c1-4-6-9-16-37(5-2)39-29-31-42(32-30-39)46-34-33-45(47-21-14-15-22-48(46)47)36(3)23-24-43(35-49-44-19-12-8-13-20-44)41-27-25-40(26-28-41)38-17-10-7-11-18-38/h5,7-8,10,12-15,17,19-22,24-25,27,29-31,36-37,42,46,48-49H,2,4,6,9,11,16,18,23,26,28,32-35H2,1,3H3/b43-24+.
What are the key properties of N-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-5-[4-(4-oct-1-en-3-ylcyclohexa-2,4-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]aniline?
N-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-5-[4-(4-oct-1-en-3-ylcyclohexa-2,4-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]aniline has a molecular weight of 650.01 g/mol, XLogP of 13.31, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-5-[4-(4-oct-1-en-3-ylcyclohexa-2,4-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]aniline is sourced from PubChem (CID 88530010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).