5-[4-(3,4,5a,6,9,9a-hexahydrodibenzothiophen-2-yl)-6-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-2,4-dien-1-yl-1,2,3,4,5a,6,7,7a,8,9,12a,12b-dodecahydroindolo[3,2-c]carbazol-12-yl)cyclohexa-1,5-dien-1-amine

C57H68N6S — CID 139304239

IUPAC5-[4-(3,4,5a,6,9,9a-hexahydrodibenzothiophen-2-yl)-6-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-2,4-dien-1-yl-1,2,3,4,5a,6,7,7a,8,9,12a,12b-dodecahydroindolo[3,2-c]carbazol-12-yl)cyclohexa-1,5-dien-1-amine
SMILESNC1=CCC(N2C3=C(CCC=C3)C3CCC4C(C5=C(CCCC5)N4C4C=CC=CC4)C32)C(C2NC(C3C=C(C4C=CCCC4)C=CC3)=NC(C3=CC4=C(CC3)SC3CC=CCC43)N2)=C1
InChIInChI=1S/C57H68N6S/c58-39-27-29-49(63-47-23-10-7-20-41(47)43-28-30-50-53(54(43)63)44-22-8-11-24-48(44)62(50)40-18-5-2-6-19-40)46(34-39)57-60-55(37-17-13-16-36(32-37)35-14-3-1-4-15-35)59-56(61-57)38-26-31-52-45(33-38)42-21-9-12-25-51(42)64-52/h2-3,5-6,9-10,12-14,16,18,23,27,32-35,37,40,42-43,49-51,53-54,56-57,61H,1,4,7-8,11,15,17,19-22,24-26,28-31,58H2,(H,59,60)
InChIKeyDTOGOQQQCNYBIZ-UHFFFAOYSA-N
MW869.28 g/mol
LogP11.40
Rot. Bonds6

About 5-[4-(3,4,5a,6,9,9a-hexahydrodibenzothiophen-2-yl)-6-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-2,4-dien-1-yl-1,2,3,4,5a,6,7,7a,8,9,12a,12b-dodecahydroindolo[3,2-c]carbazol-12-yl)cyclohexa-1,5-dien-1-amine

5-[4-(3,4,5a,6,9,9a-hexahydrodibenzothiophen-2-yl)-6-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-2,4-dien-1-yl-1,2,3,4,5a,6,7,7a,8,9,12a,12b-dodecahydroindolo[3,2-c]carbazol-12-yl)cyclohexa-1,5-dien-1-amine (PubChem CID 139304239) has the molecular formula C57H68N6S and a molecular weight of 869.28 g/mol. Its IUPAC name is 5-[4-(3,4,5a,6,9,9a-hexahydrodibenzothiophen-2-yl)-6-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-2,4-dien-1-yl-1,2,3,4,5a,6,7,7a,8,9,12a,12b-dodecahydroindolo[3,2-c]carbazol-12-yl)cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name5-[4-(3,4,5a,6,9,9a-hexahydrodibenzothiophen-2-yl)-6-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-2,4-dien-1-yl-1,2,3,4,5a,6,7,7a,8,9,12a,12b-dodecahydroindolo[3,2-c]carbazol-12-yl)cyclohexa-1,5-dien-1-amine
PubChem CID139304239
Molecular FormulaC57H68N6S
Molecular Weight869.28 g/mol
Exact Mass868.52
IUPAC Name5-[4-(3,4,5a,6,9,9a-hexahydrodibenzothiophen-2-yl)-6-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-2,4-dien-1-yl-1,2,3,4,5a,6,7,7a,8,9,12a,12b-dodecahydroindolo[3,2-c]carbazol-12-yl)cyclohexa-1,5-dien-1-amine
SMILESNC1=CCC(N2C3=C(CCC=C3)C3CCC4C(C5=C(CCCC5)N4C4C=CC=CC4)C32)C(C2NC(C3C=C(C4C=CCCC4)C=CC3)=NC(C3=CC4=C(CC3)SC3CC=CCC43)N2)=C1
InChIInChI=1S/C57H68N6S/c58-39-27-29-49(63-47-23-10-7-20-41(47)43-28-30-50-53(54(43)63)44-22-8-11-24-48(44)62(50)40-18-5-2-6-19-40)46(34-39)57-60-55(37-17-13-16-36(32-37)35-14-3-1-4-15-35)59-56(61-57)38-26-31-52-45(33-38)42-21-9-12-25-51(42)64-52/h2-3,5-6,9-10,12-14,16,18,23,27,32-35,37,40,42-43,49-51,53-54,56-57,61H,1,4,7-8,11,15,17,19-22,24-26,28-31,58H2,(H,59,60)
InChIKeyDTOGOQQQCNYBIZ-UHFFFAOYSA-N
XLogP11.40
TPSA68.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.28
LogP ≤ 511.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[4-(3,4,5a,6,9,9a-hexahydrodibenzothiophen-2-yl)-6-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-2,4-dien-1-yl-1,2,3,4,5a,6,7,7a,8,9,12a,12b-dodecahydroindolo[3,2-c]carbazol-12-yl)cyclohexa-1,5-dien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4,5a,6,9,9a-hexahydrodibenzothiophen-2-yl)-6-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-2,4-dien-1-yl-1,2,3,4,5a,6,7,7a,8,9,12a,12b-dodecahydroindolo[3,2-c]carbazol-12-yl)cyclohexa-1,5-dien-1-amine?
The IUPAC name of 5-[4-(3,4,5a,6,9,9a-hexahydrodibenzothiophen-2-yl)-6-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-2,4-dien-1-yl-1,2,3,4,5a,6,7,7a,8,9,12a,12b-dodecahydroindolo[3,2-c]carbazol-12-yl)cyclohexa-1,5-dien-1-amine (CID 139304239) is 5-[4-(3,4,5a,6,9,9a-hexahydrodibenzothiophen-2-yl)-6-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-2,4-dien-1-yl-1,2,3,4,5a,6,7,7a,8,9,12a,12b-dodecahydroindolo[3,2-c]carbazol-12-yl)cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 5-[4-(3,4,5a,6,9,9a-hexahydrodibenzothiophen-2-yl)-6-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-2,4-dien-1-yl-1,2,3,4,5a,6,7,7a,8,9,12a,12b-dodecahydroindolo[3,2-c]carbazol-12-yl)cyclohexa-1,5-dien-1-amine?
The canonical SMILES for 5-[4-(3,4,5a,6,9,9a-hexahydrodibenzothiophen-2-yl)-6-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-2,4-dien-1-yl-1,2,3,4,5a,6,7,7a,8,9,12a,12b-dodecahydroindolo[3,2-c]carbazol-12-yl)cyclohexa-1,5-dien-1-amine is NC1=CCC(N2C3=C(CCC=C3)C3CCC4C(C5=C(CCCC5)N4C4C=CC=CC4)C32)C(C2NC(C3C=C(C4C=CCCC4)C=CC3)=NC(C3=CC4=C(CC3)SC3CC=CCC43)N2)=C1.
What is the InChIKey of 5-[4-(3,4,5a,6,9,9a-hexahydrodibenzothiophen-2-yl)-6-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-2,4-dien-1-yl-1,2,3,4,5a,6,7,7a,8,9,12a,12b-dodecahydroindolo[3,2-c]carbazol-12-yl)cyclohexa-1,5-dien-1-amine?
The InChIKey is DTOGOQQQCNYBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H68N6S/c58-39-27-29-49(63-47-23-10-7-20-41(47)43-28-30-50-53(54(43)63)44-22-8-11-24-48(44)62(50)40-18-5-2-6-19-40)46(34-39)57-60-55(37-17-13-16-36(32-37)35-14-3-1-4-15-35)59-56(61-57)38-26-31-52-45(33-38)42-21-9-12-25-51(42)64-52/h2-3,5-6,9-10,12-14,16,18,23,27,32-35,37,40,42-43,49-51,53-54,56-57,61H,1,4,7-8,11,15,17,19-22,24-26,28-31,58H2,(H,59,60).
What are the key properties of 5-[4-(3,4,5a,6,9,9a-hexahydrodibenzothiophen-2-yl)-6-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-2,4-dien-1-yl-1,2,3,4,5a,6,7,7a,8,9,12a,12b-dodecahydroindolo[3,2-c]carbazol-12-yl)cyclohexa-1,5-dien-1-amine?
5-[4-(3,4,5a,6,9,9a-hexahydrodibenzothiophen-2-yl)-6-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-2,4-dien-1-yl-1,2,3,4,5a,6,7,7a,8,9,12a,12b-dodecahydroindolo[3,2-c]carbazol-12-yl)cyclohexa-1,5-dien-1-amine has a molecular weight of 869.28 g/mol, XLogP of 11.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,4,5a,6,9,9a-hexahydrodibenzothiophen-2-yl)-6-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-2,4-dien-1-yl-1,2,3,4,5a,6,7,7a,8,9,12a,12b-dodecahydroindolo[3,2-c]carbazol-12-yl)cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 139304239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).