3-[3-[6-(cyclohexa-1,5-dien-1-ylamino)-3-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-6-phenylcyclohexa-2,4-diene-1-thiol

C42H45NS — CID 129054696

IUPAC3-[3-[6-(cyclohexa-1,5-dien-1-ylamino)-3-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-6-phenylcyclohexa-2,4-diene-1-thiol
SMILESSC1C=C(C2CCC=C(C3=CC(C4=CCCC(C5=CCCC=C5)=C4)=CCC3NC3=CCCC=C3)C2)C=CC1c1ccccc1
InChIInChI=1S/C42H45NS/c44-42-29-36(22-24-39(42)31-14-6-2-7-15-31)34-18-11-19-37(27-34)40-28-35(23-25-41(40)43-38-20-8-3-9-21-38)33-17-10-16-32(26-33)30-12-4-1-5-13-30/h2,4,6-8,12-15,17,19-24,26,28-29,34,39,41-44H,1,3,5,9-11,16,18,25,27H2
InChIKeyGIFCQYONMZIIQD-UHFFFAOYSA-N
MW595.90 g/mol
LogP10.66
Rot. Bonds7

About 3-[3-[6-(cyclohexa-1,5-dien-1-ylamino)-3-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-6-phenylcyclohexa-2,4-diene-1-thiol

3-[3-[6-(cyclohexa-1,5-dien-1-ylamino)-3-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-6-phenylcyclohexa-2,4-diene-1-thiol (PubChem CID 129054696) has the molecular formula C42H45NS and a molecular weight of 595.90 g/mol. Its IUPAC name is 3-[3-[6-(cyclohexa-1,5-dien-1-ylamino)-3-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-6-phenylcyclohexa-2,4-diene-1-thiol.

Molecular Properties

Compound Name3-[3-[6-(cyclohexa-1,5-dien-1-ylamino)-3-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-6-phenylcyclohexa-2,4-diene-1-thiol
PubChem CID129054696
Molecular FormulaC42H45NS
Molecular Weight595.90 g/mol
Exact Mass595.33
IUPAC Name3-[3-[6-(cyclohexa-1,5-dien-1-ylamino)-3-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-6-phenylcyclohexa-2,4-diene-1-thiol
SMILESSC1C=C(C2CCC=C(C3=CC(C4=CCCC(C5=CCCC=C5)=C4)=CCC3NC3=CCCC=C3)C2)C=CC1c1ccccc1
InChIInChI=1S/C42H45NS/c44-42-29-36(22-24-39(42)31-14-6-2-7-15-31)34-18-11-19-37(27-34)40-28-35(23-25-41(40)43-38-20-8-3-9-21-38)33-17-10-16-32(26-33)30-12-4-1-5-13-30/h2,4,6-8,12-15,17,19-24,26,28-29,34,39,41-44H,1,3,5,9-11,16,18,25,27H2
InChIKeyGIFCQYONMZIIQD-UHFFFAOYSA-N
XLogP10.66
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.90
LogP ≤ 510.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[3-[6-(cyclohexa-1,5-dien-1-ylamino)-3-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-6-phenylcyclohexa-2,4-diene-1-thiol with MolForge

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Launch Full Analysis

Related Compounds

6-[3-[3-(1-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,3-diazetidin-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]-2,4-diphenyl-1,2-dihydropyridine
CID 167154608
1,2,6,7-tetrahydronaphthalene
CID 15128067
2,4-di(cyclohexa-1,3-dien-1-yl)-6-[5-[3-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazinane
CID 165020970
(5E)-6-(4-cyclohexa-1,3-dien-1-ylphenyl)-8-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-[4-[4-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2,3,4-tetrahydropyridin-5-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,3,4,7,8-hexahydroazocine
CID 167119130
1-cyclohexa-1,5-dien-1-yl-2-phenylhydrazine
CID 155699448
10-[2-[4,6-di(cyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-4-(3,6-diphenylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine
CID 146428726
9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-10-(3,4,4a,5-tetrahydronaphthalen-2-yl)-2,3-dihydroanthracene
CID 123175612
4-[3-(4-methoxy-3-phenylphenyl)cyclohex-3-en-1-yl]-2-(3-methylcyclohexa-1,5-dien-1-yl)phenol
CID 126734953
2-[2-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)ethylamino]phenol
CID 153396697
9-(3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[9-[4-(5-cyclohexa-2,4-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,5,6,7,8,9a-octahydrocarbazol-2-yl]-1,2,4b,5,6,8a-hexahydrocarbazole
CID 167154564
3-[5-[4-(6-hydroxy-5-phenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]-5-(3-phenylcyclohexyl)benzonitrile
CID 129054578
2-cyclohexa-1,5-dien-1-yl-6-phenylthian-4-one
CID 163232704

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-(cyclohexa-1,5-dien-1-ylamino)-3-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-6-phenylcyclohexa-2,4-diene-1-thiol?
The IUPAC name of 3-[3-[6-(cyclohexa-1,5-dien-1-ylamino)-3-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-6-phenylcyclohexa-2,4-diene-1-thiol (CID 129054696) is 3-[3-[6-(cyclohexa-1,5-dien-1-ylamino)-3-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-6-phenylcyclohexa-2,4-diene-1-thiol.
What is the SMILES notation for 3-[3-[6-(cyclohexa-1,5-dien-1-ylamino)-3-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-6-phenylcyclohexa-2,4-diene-1-thiol?
The canonical SMILES for 3-[3-[6-(cyclohexa-1,5-dien-1-ylamino)-3-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-6-phenylcyclohexa-2,4-diene-1-thiol is SC1C=C(C2CCC=C(C3=CC(C4=CCCC(C5=CCCC=C5)=C4)=CCC3NC3=CCCC=C3)C2)C=CC1c1ccccc1.
What is the InChIKey of 3-[3-[6-(cyclohexa-1,5-dien-1-ylamino)-3-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-6-phenylcyclohexa-2,4-diene-1-thiol?
The InChIKey is GIFCQYONMZIIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45NS/c44-42-29-36(22-24-39(42)31-14-6-2-7-15-31)34-18-11-19-37(27-34)40-28-35(23-25-41(40)43-38-20-8-3-9-21-38)33-17-10-16-32(26-33)30-12-4-1-5-13-30/h2,4,6-8,12-15,17,19-24,26,28-29,34,39,41-44H,1,3,5,9-11,16,18,25,27H2.
What are the key properties of 3-[3-[6-(cyclohexa-1,5-dien-1-ylamino)-3-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-6-phenylcyclohexa-2,4-diene-1-thiol?
3-[3-[6-(cyclohexa-1,5-dien-1-ylamino)-3-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-6-phenylcyclohexa-2,4-diene-1-thiol has a molecular weight of 595.90 g/mol, XLogP of 10.66, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-(cyclohexa-1,5-dien-1-ylamino)-3-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-6-phenylcyclohexa-2,4-diene-1-thiol is sourced from PubChem (CID 129054696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).