N-[4-[5-[5-(1,2,4a,5a,6,7,8,9,9a,9b-decahydrodibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-amine

C48H61NS — CID 129054694

IUPACN-[4-[5-[5-(1,2,4a,5a,6,7,8,9,9a,9b-decahydrodibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-amine
SMILESC1=CC(NC2CC=C(C3=CC=CC(C4=CCCC(C5=CCCC6C5SC5CCCCC56)=C4)C3)CC2C2CC=CCC2)CC(C2CC=CCC2)=C1
InChIInChI=1S/C48H61NS/c1-3-13-33(14-4-1)38-20-11-22-41(31-38)49-46-28-27-39(32-45(46)34-15-5-2-6-16-34)36-18-9-17-35(29-36)37-19-10-21-40(30-37)42-24-12-25-44-43-23-7-8-26-47(43)50-48(42)44/h1-3,5,9,11,17-20,22,24,27,30,33-35,41,43-49H,4,6-8,10,12-16,21,23,25-26,28-29,31-32H2
InChIKeyASBCAYITJWNCLG-UHFFFAOYSA-N
MW684.09 g/mol
LogP12.41
Rot. Bonds7

About N-[4-[5-[5-(1,2,4a,5a,6,7,8,9,9a,9b-decahydrodibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-amine

N-[4-[5-[5-(1,2,4a,5a,6,7,8,9,9a,9b-decahydrodibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-amine (PubChem CID 129054694) has the molecular formula C48H61NS and a molecular weight of 684.09 g/mol. Its IUPAC name is N-[4-[5-[5-(1,2,4a,5a,6,7,8,9,9a,9b-decahydrodibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound NameN-[4-[5-[5-(1,2,4a,5a,6,7,8,9,9a,9b-decahydrodibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-amine
PubChem CID129054694
Molecular FormulaC48H61NS
Molecular Weight684.09 g/mol
Exact Mass683.45
IUPAC NameN-[4-[5-[5-(1,2,4a,5a,6,7,8,9,9a,9b-decahydrodibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-amine
SMILESC1=CC(NC2CC=C(C3=CC=CC(C4=CCCC(C5=CCCC6C5SC5CCCCC56)=C4)C3)CC2C2CC=CCC2)CC(C2CC=CCC2)=C1
InChIInChI=1S/C48H61NS/c1-3-13-33(14-4-1)38-20-11-22-41(31-38)49-46-28-27-39(32-45(46)34-15-5-2-6-16-34)36-18-9-17-35(29-36)37-19-10-21-40(30-37)42-24-12-25-44-43-23-7-8-26-47(43)50-48(42)44/h1-3,5,9,11,17-20,22,24,27,30,33-35,41,43-49H,4,6-8,10,12-16,21,23,25-26,28-29,31-32H2
InChIKeyASBCAYITJWNCLG-UHFFFAOYSA-N
XLogP12.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.09
LogP ≤ 512.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[4-[5-[5-(1,2,4a,5a,6,7,8,9,9a,9b-decahydrodibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[5-(1,2,4a,5a,6,7,8,9,9a,9b-decahydrodibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-amine?
The IUPAC name of N-[4-[5-[5-(1,2,4a,5a,6,7,8,9,9a,9b-decahydrodibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-amine (CID 129054694) is N-[4-[5-[5-(1,2,4a,5a,6,7,8,9,9a,9b-decahydrodibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for N-[4-[5-[5-(1,2,4a,5a,6,7,8,9,9a,9b-decahydrodibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for N-[4-[5-[5-(1,2,4a,5a,6,7,8,9,9a,9b-decahydrodibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-amine is C1=CC(NC2CC=C(C3=CC=CC(C4=CCCC(C5=CCCC6C5SC5CCCCC56)=C4)C3)CC2C2CC=CCC2)CC(C2CC=CCC2)=C1.
What is the InChIKey of N-[4-[5-[5-(1,2,4a,5a,6,7,8,9,9a,9b-decahydrodibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-amine?
The InChIKey is ASBCAYITJWNCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H61NS/c1-3-13-33(14-4-1)38-20-11-22-41(31-38)49-46-28-27-39(32-45(46)34-15-5-2-6-16-34)36-18-9-17-35(29-36)37-19-10-21-40(30-37)42-24-12-25-44-43-23-7-8-26-47(43)50-48(42)44/h1-3,5,9,11,17-20,22,24,27,30,33-35,41,43-49H,4,6-8,10,12-16,21,23,25-26,28-29,31-32H2.
What are the key properties of N-[4-[5-[5-(1,2,4a,5a,6,7,8,9,9a,9b-decahydrodibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-amine?
N-[4-[5-[5-(1,2,4a,5a,6,7,8,9,9a,9b-decahydrodibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-amine has a molecular weight of 684.09 g/mol, XLogP of 12.41, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[5-(1,2,4a,5a,6,7,8,9,9a,9b-decahydrodibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 129054694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).