7-cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole

C56H67N5S — CID 163445925

IUPAC7-cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole
SMILESC1=CCCC(N2C3=C(C=C4C5=CCCC(C6=C(C7=NC(C8CC=CCC8)N=C(C8C=CCCC8)N7)CC(C7C=CCC(C8=CCCCC8)C7)CN6)=C5SC4C3)C3C=CCCC32)=C1
InChIInChI=1S/C56H67N5S/c1-5-17-36(18-6-1)39-23-15-24-40(31-39)41-32-48(56-59-54(37-19-7-2-8-20-37)58-55(60-56)38-21-9-3-10-22-38)52(57-35-41)45-29-16-28-44-47-33-46-43-27-13-14-30-49(43)61(42-25-11-4-12-26-42)50(46)34-51(47)62-53(44)45/h2,4,7,9,11,13,15,17,21,24-25,27-28,33,37-41,43,49,51,54,57H,1,3,5-6,8,10,12,14,16,18-20,22-23,26,29-32,34-35H2,(H,58,59,60)
InChIKeyBCMQQWKPENZELH-UHFFFAOYSA-N
MW842.25 g/mol
LogP12.93
Rot. Bonds7

About 7-cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole

7-cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole (PubChem CID 163445925) has the molecular formula C56H67N5S and a molecular weight of 842.25 g/mol. Its IUPAC name is 7-cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

Compound Name7-cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole
PubChem CID163445925
Molecular FormulaC56H67N5S
Molecular Weight842.25 g/mol
Exact Mass841.51
IUPAC Name7-cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole
SMILESC1=CCCC(N2C3=C(C=C4C5=CCCC(C6=C(C7=NC(C8CC=CCC8)N=C(C8C=CCCC8)N7)CC(C7C=CCC(C8=CCCCC8)C7)CN6)=C5SC4C3)C3C=CCCC32)=C1
InChIInChI=1S/C56H67N5S/c1-5-17-36(18-6-1)39-23-15-24-40(31-39)41-32-48(56-59-54(37-19-7-2-8-20-37)58-55(60-56)38-21-9-3-10-22-38)52(57-35-41)45-29-16-28-44-47-33-46-43-27-13-14-30-49(43)61(42-25-11-4-12-26-42)50(46)34-51(47)62-53(44)45/h2,4,7,9,11,13,15,17,21,24-25,27-28,33,37-41,43,49,51,54,57H,1,3,5-6,8,10,12,14,16,18-20,22-23,26,29-32,34-35H2,(H,58,59,60)
InChIKeyBCMQQWKPENZELH-UHFFFAOYSA-N
XLogP12.93
TPSA52.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.25
LogP ≤ 512.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole with MolForge

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Related Compounds

9-[5-[4-[6-[3-(1,2,4a,4b,8a,9a-Hexahydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]-4-[4-(5-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)cyclohexen-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]cyclohex-3-en-1-yl]-1,2,4b,8a-tetrahydrocarbazole
CID 89563717
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
5-[4-(1,2,4a,5a,6,9b-Hexahydrodibenzothiophen-2-yl)-6-(2-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-1,5-dien-1-yl-1,2,3,4,5a,6,7,7b,11a,12b-decahydroindolo[3,2-a]carbazol-12-yl)cyclohexa-1,5-dien-1-amine
CID 139304243
12-[4-(6-Cyclohexa-1,5-dien-1-yl-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexyl]-3,4,6,6a,6b,10a,11a,11b-octahydro-[1]benzothiolo[2,3-a]carbazole
CID 145097491
12-cyclohexa-1,3-dien-1-yl-10-[5-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1-methyl-2H-1,3,5-triazin-2-yl)-3-(6-methylcyclohexen-1-yl)-1,2-dihydropyridin-6-yl]-1,4b,6b,10a,11b,12a-hexahydro-[1]benzothiolo[2,3-a]carbazole
CID 146428685
9-[4-[4-(4-Cyclohexylcyclohexen-1-yl)-6,7,8,8a-tetrahydroquinazolin-2-yl]-3,4,4a,5a,6,7,8,9b-octahydrodibenzothiophen-3-yl]-1,2,3,4,8,8a-hexahydrocarbazole
CID 148033804
11-cyclohexa-2,4-dien-1-yl-1-[4-(11-cyclohexa-2,4-dien-1-yl-1,2,6a,6b,7,11a,12,12a-octahydro-[1]benzothiolo[3,2-b]carbazol-1-yl)-6-(4-cyclohexa-1,5-dien-1-yl-2-cyclohexyl-6-methyl-2,5-dihydro-1H-1,3,5-triazin-6-yl)cyclohexa-2,4-dien-1-yl]-3-methyl-3,4,6b,7,12,12a-hexahydro-[1]benzothiolo[3,2-b]carbazole
CID 155299578
4-[2-(4-Cyclohexa-1,3-dien-1-yl-6-cyclohex-2-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-4-[3-cyclohex-2-en-1-yl-5-(6-methylcyclohexen-1-yl)cyclohexen-1-yl]cyclohexen-1-yl]-11-cyclohex-3-en-1-yl-4a,6a,6b,7,10,10a,11a,12b-octahydro-[1]benzothiolo[3,2-b]carbazole
CID 156122610
6-[4-[2-(3,4-Dihydropyridin-4-yl)-6-(1,2,3,4-tetrahydropyridin-4-yl)-1,2,5,6-tetrahydropyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]-2,3,5a,7,8,10b-hexahydrothieno[3,2-c]carbazole
CID 163424818
7-Cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-1-ium-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole
CID 163445924
11-cyclohexa-1,3-dien-1-yl-4-[4-[4-cyclohexa-1,3-dien-1-yl-2-(cyclohexen-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-2-[2,5-di(cyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-2,3-dihydro-1H-pyrrol-5-yl]-3,4,6a,6b,7,11a,12,12a-octahydro-[1]benzothiolo[3,2-b]carbazole
CID 163589668
6-[4-[2-(3,4-dihydro-2H-pyrrol-3-yl)-6-(2,3,4,5-tetrahydropyridin-4-yl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]cyclohexa-1,3-dien-1-yl]-2,3,4,5,5a,6a,10a,10b-octahydrothieno[3,2-c]carbazole
CID 163620376

Frequently Asked Questions

What is the IUPAC name of 7-cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole?
The IUPAC name of 7-cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole (CID 163445925) is 7-cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole.
What is the SMILES notation for 7-cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole?
The canonical SMILES for 7-cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole is C1=CCCC(N2C3=C(C=C4C5=CCCC(C6=C(C7=NC(C8CC=CCC8)N=C(C8C=CCCC8)N7)CC(C7C=CCC(C8=CCCCC8)C7)CN6)=C5SC4C3)C3C=CCCC32)=C1.
What is the InChIKey of 7-cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole?
The InChIKey is BCMQQWKPENZELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H67N5S/c1-5-17-36(18-6-1)39-23-15-24-40(31-39)41-32-48(56-59-54(37-19-7-2-8-20-37)58-55(60-56)38-21-9-3-10-22-38)52(57-35-41)45-29-16-28-44-47-33-46-43-27-13-14-30-49(43)61(42-25-11-4-12-26-42)50(46)34-51(47)62-53(44)45/h2,4,7,9,11,13,15,17,21,24-25,27-28,33,37-41,43,49,51,54,57H,1,3,5-6,8,10,12,14,16,18-20,22-23,26,29-32,34-35H2,(H,58,59,60).
What are the key properties of 7-cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole?
7-cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole has a molecular weight of 842.25 g/mol, XLogP of 12.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 163445925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).