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

C42H58N2S — CID 145430262

IUPAC4-[9-(1,2,4a,5a,6,7,8,9,9a,9b-decahydrodibenzothiophen-2-yl)-3,4,4a,4b,5,6,8a,9a-octahydrocarbazol-2-yl]-2-cyclohex-3-en-1-yl-N-cyclohexylcyclohexa-1,3-dien-1-amine
SMILESC1=CCC(C2=C(NC3CCCCC3)CCC(C3=CC4C(CC3)C3CCC=CC3N4C3C=CC4SC5CCCCC5C4C3)=C2)CC1
InChIInChI=1S/C42H58N2S/c1-3-11-28(12-4-1)36-25-29(20-23-38(36)43-31-13-5-2-6-14-31)30-19-22-34-33-15-7-9-17-39(33)44(40(34)26-30)32-21-24-42-37(27-32)35-16-8-10-18-41(35)45-42/h1,3,9,17,21,24-26,28,31-35,37,39-43H,2,4-8,10-16,18-20,22-23,27H2
InChIKeyYAGCHLMPYONPBK-UHFFFAOYSA-N
MW623.01 g/mol
LogP10.21
Rot. Bonds5

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

4-[9-(1,2,4a,5a,6,7,8,9,9a,9b-decahydrodibenzothiophen-2-yl)-3,4,4a,4b,5,6,8a,9a-octahydrocarbazol-2-yl]-2-cyclohex-3-en-1-yl-N-cyclohexylcyclohexa-1,3-dien-1-amine (PubChem CID 145430262) has the molecular formula C42H58N2S and a molecular weight of 623.01 g/mol. Its IUPAC name is 4-[9-(1,2,4a,5a,6,7,8,9,9a,9b-decahydrodibenzothiophen-2-yl)-3,4,4a,4b,5,6,8a,9a-octahydrocarbazol-2-yl]-2-cyclohex-3-en-1-yl-N-cyclohexylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4-[9-(1,2,4a,5a,6,7,8,9,9a,9b-decahydrodibenzothiophen-2-yl)-3,4,4a,4b,5,6,8a,9a-octahydrocarbazol-2-yl]-2-cyclohex-3-en-1-yl-N-cyclohexylcyclohexa-1,3-dien-1-amine
PubChem CID145430262
Molecular FormulaC42H58N2S
Molecular Weight623.01 g/mol
Exact Mass622.43
IUPAC Name4-[9-(1,2,4a,5a,6,7,8,9,9a,9b-decahydrodibenzothiophen-2-yl)-3,4,4a,4b,5,6,8a,9a-octahydrocarbazol-2-yl]-2-cyclohex-3-en-1-yl-N-cyclohexylcyclohexa-1,3-dien-1-amine
SMILESC1=CCC(C2=C(NC3CCCCC3)CCC(C3=CC4C(CC3)C3CCC=CC3N4C3C=CC4SC5CCCCC5C4C3)=C2)CC1
InChIInChI=1S/C42H58N2S/c1-3-11-28(12-4-1)36-25-29(20-23-38(36)43-31-13-5-2-6-14-31)30-19-22-34-33-15-7-9-17-39(33)44(40(34)26-30)32-21-24-42-37(27-32)35-16-8-10-18-41(35)45-42/h1,3,9,17,21,24-26,28,31-35,37,39-43H,2,4-8,10-16,18-20,22-23,27H2
InChIKeyYAGCHLMPYONPBK-UHFFFAOYSA-N
XLogP10.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.01
LogP ≤ 510.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

9-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-N-(3,4,7,8-tetrahydrodibenzothiophen-2-yl)-1,8,8a,9a-tetrahydrocarbazol-4-amine
CID 89530953
N-(3,4,4a,7,8,9b-hexahydrodibenzothiophen-2-yl)-9-(4-piperidin-2-ylcyclohexa-1,3-dien-1-yl)-1,2,3,8,8a,9a-hexahydrocarbazol-4-amine
CID 89531111
9-[3-(2-methyl-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl)cyclohex-2-en-1-yl]-N-(3,4,7,8-tetrahydrodibenzothiophen-2-yl)-1,8,8a,9a-tetrahydrocarbazol-4-amine
CID 89531155
N-(3,4,5a,6-tetrahydrodibenzothiophen-2-yl)-9-(6-methyl-3,4,5,6,6a,10a-hexahydro-2H-1-benzothiocin-4-yl)-1,4,4a,8,8a,9a-hexahydrocarbazol-4-amine
CID 89531168
(2E)-N-(4a,5a,6,7,8,9b-hexahydrodibenzothiophen-2-yl)-2-butylidene-1-[4-(1-methyl-2H-azet-3-yl)cyclohex-3-en-1-yl]-3-methylidene-5,6-dihydroindol-4-amine
CID 89531173
(3Z,5Z)-1-(2,3,5a,8,9,9a-hexahydrodibenzothiophen-2-yl)-N-(3-cyclohexa-1,5-dien-1-ylcyclohexyl)-6,7-dimethyl-1-azacycloundeca-3,5-dien-5-amine
CID 89531210
N-[4-[9-cyclohexa-1,3-dien-1-yl-6-(9-cyclohexa-1,3-dien-1-yl-1,2,3,4b,5,6,8a,9a-octahydrocarbazol-3-yl)-3,4,4a,4b,5,6,8a,9a-octahydrocarbazol-3-yl]-6-[(1R)-cyclohex-3-en-1-yl]cyclohex-2-en-1-yl]-2,3,8,9-tetrahydrodibenzothiophen-4-amine
CID 89703755
9-Cyclohexyl-6-thia-9,19-diazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2-diene
CID 90184079
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
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
3-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,5,5a,7a,7b,11a,12a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole
CID 129125627
N'-(3-cyclohex-3-en-1-yl-1-cyclohexylpropyl)-1-[3-(20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-3(8)-en-9-yl)cyclohexen-1-yl]methanediamine
CID 129125692

Frequently Asked Questions

What is the IUPAC name of 4-[9-(1,2,4a,5a,6,7,8,9,9a,9b-decahydrodibenzothiophen-2-yl)-3,4,4a,4b,5,6,8a,9a-octahydrocarbazol-2-yl]-2-cyclohex-3-en-1-yl-N-cyclohexylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 4-[9-(1,2,4a,5a,6,7,8,9,9a,9b-decahydrodibenzothiophen-2-yl)-3,4,4a,4b,5,6,8a,9a-octahydrocarbazol-2-yl]-2-cyclohex-3-en-1-yl-N-cyclohexylcyclohexa-1,3-dien-1-amine (CID 145430262) is 4-[9-(1,2,4a,5a,6,7,8,9,9a,9b-decahydrodibenzothiophen-2-yl)-3,4,4a,4b,5,6,8a,9a-octahydrocarbazol-2-yl]-2-cyclohex-3-en-1-yl-N-cyclohexylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4-[9-(1,2,4a,5a,6,7,8,9,9a,9b-decahydrodibenzothiophen-2-yl)-3,4,4a,4b,5,6,8a,9a-octahydrocarbazol-2-yl]-2-cyclohex-3-en-1-yl-N-cyclohexylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4-[9-(1,2,4a,5a,6,7,8,9,9a,9b-decahydrodibenzothiophen-2-yl)-3,4,4a,4b,5,6,8a,9a-octahydrocarbazol-2-yl]-2-cyclohex-3-en-1-yl-N-cyclohexylcyclohexa-1,3-dien-1-amine is C1=CCC(C2=C(NC3CCCCC3)CCC(C3=CC4C(CC3)C3CCC=CC3N4C3C=CC4SC5CCCCC5C4C3)=C2)CC1.
What is the InChIKey of 4-[9-(1,2,4a,5a,6,7,8,9,9a,9b-decahydrodibenzothiophen-2-yl)-3,4,4a,4b,5,6,8a,9a-octahydrocarbazol-2-yl]-2-cyclohex-3-en-1-yl-N-cyclohexylcyclohexa-1,3-dien-1-amine?
The InChIKey is YAGCHLMPYONPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58N2S/c1-3-11-28(12-4-1)36-25-29(20-23-38(36)43-31-13-5-2-6-14-31)30-19-22-34-33-15-7-9-17-39(33)44(40(34)26-30)32-21-24-42-37(27-32)35-16-8-10-18-41(35)45-42/h1,3,9,17,21,24-26,28,31-35,37,39-43H,2,4-8,10-16,18-20,22-23,27H2.
What are the key properties of 4-[9-(1,2,4a,5a,6,7,8,9,9a,9b-decahydrodibenzothiophen-2-yl)-3,4,4a,4b,5,6,8a,9a-octahydrocarbazol-2-yl]-2-cyclohex-3-en-1-yl-N-cyclohexylcyclohexa-1,3-dien-1-amine?
4-[9-(1,2,4a,5a,6,7,8,9,9a,9b-decahydrodibenzothiophen-2-yl)-3,4,4a,4b,5,6,8a,9a-octahydrocarbazol-2-yl]-2-cyclohex-3-en-1-yl-N-cyclohexylcyclohexa-1,3-dien-1-amine has a molecular weight of 623.01 g/mol, XLogP of 10.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(1,2,4a,5a,6,7,8,9,9a,9b-decahydrodibenzothiophen-2-yl)-3,4,4a,4b,5,6,8a,9a-octahydrocarbazol-2-yl]-2-cyclohex-3-en-1-yl-N-cyclohexylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 145430262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).