4-(4a,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-2-[5-[3-[6-(cyclohexa-1,5-dien-1-ylamino)hex-1-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-N-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-amine

C54H68N2S — CID 129054671

IUPAC4-(4a,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-2-[5-[3-[6-(cyclohexa-1,5-dien-1-ylamino)hex-1-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-N-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-amine
SMILESC=C(CCCCNC1=CCCC=C1)C1=CC(C2=CC=CC(C3=C(NC4C=C(C5=CCCCC5)CCC4)CCC(C4=CC=CC5C4SC4CCC=CC45)=C3)C2)CCC1
InChIInChI=1S/C54H68N2S/c1-38(16-10-11-33-55-46-24-6-3-7-25-46)40-19-12-20-41(34-40)42-21-13-23-44(35-42)51-37-45(48-28-15-29-50-49-27-8-9-30-53(49)57-54(48)50)31-32-52(51)56-47-26-14-22-43(36-47)39-17-4-2-5-18-39/h6,8,13,15,17,21,23-25,27-29,34,36-37,41,44,47,49-50,53-56H,1-5,7,9-12,14,16,18-20,22,26,30-33,35H2
InChIKeyGLHATZXVSOOMRJ-UHFFFAOYSA-N
MW777.22 g/mol
LogP13.87
Rot. Bonds13

About 4-(4a,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-2-[5-[3-[6-(cyclohexa-1,5-dien-1-ylamino)hex-1-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-N-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-amine

4-(4a,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-2-[5-[3-[6-(cyclohexa-1,5-dien-1-ylamino)hex-1-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-N-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-amine (PubChem CID 129054671) has the molecular formula C54H68N2S and a molecular weight of 777.22 g/mol. Its IUPAC name is 4-(4a,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-2-[5-[3-[6-(cyclohexa-1,5-dien-1-ylamino)hex-1-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-N-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4-(4a,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-2-[5-[3-[6-(cyclohexa-1,5-dien-1-ylamino)hex-1-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-N-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-amine
PubChem CID129054671
Molecular FormulaC54H68N2S
Molecular Weight777.22 g/mol
Exact Mass776.51
IUPAC Name4-(4a,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-2-[5-[3-[6-(cyclohexa-1,5-dien-1-ylamino)hex-1-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-N-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-amine
SMILESC=C(CCCCNC1=CCCC=C1)C1=CC(C2=CC=CC(C3=C(NC4C=C(C5=CCCCC5)CCC4)CCC(C4=CC=CC5C4SC4CCC=CC45)=C3)C2)CCC1
InChIInChI=1S/C54H68N2S/c1-38(16-10-11-33-55-46-24-6-3-7-25-46)40-19-12-20-41(34-40)42-21-13-23-44(35-42)51-37-45(48-28-15-29-50-49-27-8-9-30-53(49)57-54(48)50)31-32-52(51)56-47-26-14-22-43(36-47)39-17-4-2-5-18-39/h6,8,13,15,17,21,23-25,27-29,34,36-37,41,44,47,49-50,53-56H,1-5,7,9-12,14,16,18-20,22,26,30-33,35H2
InChIKeyGLHATZXVSOOMRJ-UHFFFAOYSA-N
XLogP13.87
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.22
LogP ≤ 513.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4a,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-2-[5-[3-[6-(cyclohexa-1,5-dien-1-ylamino)hex-1-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-N-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4a,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-2-[5-[3-[6-(cyclohexa-1,5-dien-1-ylamino)hex-1-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-N-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-amine?
The IUPAC name of 4-(4a,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-2-[5-[3-[6-(cyclohexa-1,5-dien-1-ylamino)hex-1-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-N-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-amine (CID 129054671) is 4-(4a,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-2-[5-[3-[6-(cyclohexa-1,5-dien-1-ylamino)hex-1-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-N-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4-(4a,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-2-[5-[3-[6-(cyclohexa-1,5-dien-1-ylamino)hex-1-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-N-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4-(4a,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-2-[5-[3-[6-(cyclohexa-1,5-dien-1-ylamino)hex-1-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-N-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-amine is C=C(CCCCNC1=CCCC=C1)C1=CC(C2=CC=CC(C3=C(NC4C=C(C5=CCCCC5)CCC4)CCC(C4=CC=CC5C4SC4CCC=CC45)=C3)C2)CCC1.
What is the InChIKey of 4-(4a,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-2-[5-[3-[6-(cyclohexa-1,5-dien-1-ylamino)hex-1-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-N-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-amine?
The InChIKey is GLHATZXVSOOMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H68N2S/c1-38(16-10-11-33-55-46-24-6-3-7-25-46)40-19-12-20-41(34-40)42-21-13-23-44(35-42)51-37-45(48-28-15-29-50-49-27-8-9-30-53(49)57-54(48)50)31-32-52(51)56-47-26-14-22-43(36-47)39-17-4-2-5-18-39/h6,8,13,15,17,21,23-25,27-29,34,36-37,41,44,47,49-50,53-56H,1-5,7,9-12,14,16,18-20,22,26,30-33,35H2.
What are the key properties of 4-(4a,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-2-[5-[3-[6-(cyclohexa-1,5-dien-1-ylamino)hex-1-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-N-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-amine?
4-(4a,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-2-[5-[3-[6-(cyclohexa-1,5-dien-1-ylamino)hex-1-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-N-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-amine has a molecular weight of 777.22 g/mol, XLogP of 13.87, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4a,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-2-[5-[3-[6-(cyclohexa-1,5-dien-1-ylamino)hex-1-en-2-yl]cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-N-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 129054671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).