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

C71H77N5S2 — CID 155299578

IUPAC11-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
SMILESCC1C=C(C2C=CC(C3CC=CC4=C3C3CC5C(C=C3S4)C3CC=CC=C3N5C3C=CC=CC3)=CC2C2(C)NC(C3=CCCC=C3)=NC(C3CCCCC3)N2)C2=C(C1)SC1=CC3=C(CC12)N(C1C=CC=CC1)C1=CC=CCC13
InChIInChI=1S/C71H77N5S2/c1-43-36-55(68-57-40-62-54(42-65(57)78-66(68)37-43)52-29-16-18-32-60(52)76(62)48-26-13-6-14-27-48)50-35-34-46(38-58(50)71(2)73-69(44-20-7-3-8-21-44)72-70(74-71)45-22-9-4-10-23-45)49-30-19-33-63-67(49)56-39-61-53(41-64(56)77-63)51-28-15-17-31-59(51)75(61)47-24-11-5-12-25-47/h5-7,11-21,24,26,31-36,38,41-43,45,47-53,56-58,61,70,74H,3-4,8-10,22-23,25,27-30,37,39-40H2,1-2H3,(H,72,73)
InChIKeyYECRISCCJPPXFS-UHFFFAOYSA-N
MW1064.57 g/mol
LogP16.12
Rot. Bonds7

About 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

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 (PubChem CID 155299578) has the molecular formula C71H77N5S2 and a molecular weight of 1064.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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
PubChem CID155299578
Molecular FormulaC71H77N5S2
Molecular Weight1064.57 g/mol
Exact Mass1063.56
IUPAC Name11-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
SMILESCC1C=C(C2C=CC(C3CC=CC4=C3C3CC5C(C=C3S4)C3CC=CC=C3N5C3C=CC=CC3)=CC2C2(C)NC(C3=CCCC=C3)=NC(C3CCCCC3)N2)C2=C(C1)SC1=CC3=C(CC12)N(C1C=CC=CC1)C1=CC=CCC13
InChIInChI=1S/C71H77N5S2/c1-43-36-55(68-57-40-62-54(42-65(57)78-66(68)37-43)52-29-16-18-32-60(52)76(62)48-26-13-6-14-27-48)50-35-34-46(38-58(50)71(2)73-69(44-20-7-3-8-21-44)72-70(74-71)45-22-9-4-10-23-45)49-30-19-33-63-67(49)56-39-61-53(41-64(56)77-63)51-28-15-17-31-59(51)75(61)47-24-11-5-12-25-47/h5-7,11-21,24,26,31-36,38,41-43,45,47-53,56-58,61,70,74H,3-4,8-10,22-23,25,27-30,37,39-40H2,1-2H3,(H,72,73)
InChIKeyYECRISCCJPPXFS-UHFFFAOYSA-N
XLogP16.12
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001064.57
LogP ≤ 516.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C=C(C2C=CC(C3CC=CC4=C3C3CC5C(C=C3S4)C3CC=CC=C3N5C3C=CC=CC3)=CC2C2(C)NC(C3=CCCC=C3)=NC(C3CCCCC3)N2)C2=C(C1)SC1=CC3=C(CC12)N(C1C=CC=CC1)C1=CC=CCC13.
What is the InChIKey of 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?
The InChIKey is YECRISCCJPPXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H77N5S2/c1-43-36-55(68-57-40-62-54(42-65(57)78-66(68)37-43)52-29-16-18-32-60(52)76(62)48-26-13-6-14-27-48)50-35-34-46(38-58(50)71(2)73-69(44-20-7-3-8-21-44)72-70(74-71)45-22-9-4-10-23-45)49-30-19-33-63-67(49)56-39-61-53(41-64(56)77-63)51-28-15-17-31-59(51)75(61)47-24-11-5-12-25-47/h5-7,11-21,24,26,31-36,38,41-43,45,47-53,56-58,61,70,74H,3-4,8-10,22-23,25,27-30,37,39-40H2,1-2H3,(H,72,73).
What are the key properties of 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?
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 has a molecular weight of 1064.57 g/mol, XLogP of 16.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155299578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).