3-[9-(2,5,9,10a-tetrahydro-1H-thioxanthen-9-yl)-8-cyclohex-3-en-1-yl-2-methyl-2,4a,8a,9,9a,10a-hexahydro-1H-thioxanthen-3-yl]-9-cyclohex-2-en-1-ylcarbazole

C51H53NS2 — CID 135159184

IUPAC3-[9-(2,5,9,10a-tetrahydro-1H-thioxanthen-9-yl)-8-cyclohex-3-en-1-yl-2-methyl-2,4a,8a,9,9a,10a-hexahydro-1H-thioxanthen-3-yl]-9-cyclohex-2-en-1-ylcarbazole
SMILESCC1CC2C(C=C1c1ccc3c(c1)c1ccccc1n3C1C=CCCC1)SC1C=CC=C(C3CC=CCC3)C1C2C1C2=CC=CCC2SC2=C1CCC=C2
InChIInChI=1S/C51H53NS2/c1-32-29-42-48(31-40(32)34-27-28-44-41(30-34)37-19-8-11-23-43(37)52(44)35-17-6-3-7-18-35)54-47-26-14-22-36(33-15-4-2-5-16-33)50(47)51(42)49-38-20-9-12-24-45(38)53-46-25-13-10-21-39(46)49/h2,4,6,8-9,11-14,17,19-20,22-23,25-28,30-33,35,42,45,47-51H,3,5,7,10,15-16,18,21,24,29H2,1H3
InChIKeyAGRKFNKTAAPXGU-UHFFFAOYSA-N
MW744.13 g/mol
LogP13.91
Rot. Bonds4

About 3-[9-(2,5,9,10a-tetrahydro-1H-thioxanthen-9-yl)-8-cyclohex-3-en-1-yl-2-methyl-2,4a,8a,9,9a,10a-hexahydro-1H-thioxanthen-3-yl]-9-cyclohex-2-en-1-ylcarbazole

3-[9-(2,5,9,10a-tetrahydro-1H-thioxanthen-9-yl)-8-cyclohex-3-en-1-yl-2-methyl-2,4a,8a,9,9a,10a-hexahydro-1H-thioxanthen-3-yl]-9-cyclohex-2-en-1-ylcarbazole (PubChem CID 135159184) has the molecular formula C51H53NS2 and a molecular weight of 744.13 g/mol. Its IUPAC name is 3-[9-(2,5,9,10a-tetrahydro-1H-thioxanthen-9-yl)-8-cyclohex-3-en-1-yl-2-methyl-2,4a,8a,9,9a,10a-hexahydro-1H-thioxanthen-3-yl]-9-cyclohex-2-en-1-ylcarbazole.

Molecular Properties

Compound Name3-[9-(2,5,9,10a-tetrahydro-1H-thioxanthen-9-yl)-8-cyclohex-3-en-1-yl-2-methyl-2,4a,8a,9,9a,10a-hexahydro-1H-thioxanthen-3-yl]-9-cyclohex-2-en-1-ylcarbazole
PubChem CID135159184
Molecular FormulaC51H53NS2
Molecular Weight744.13 g/mol
Exact Mass743.36
IUPAC Name3-[9-(2,5,9,10a-tetrahydro-1H-thioxanthen-9-yl)-8-cyclohex-3-en-1-yl-2-methyl-2,4a,8a,9,9a,10a-hexahydro-1H-thioxanthen-3-yl]-9-cyclohex-2-en-1-ylcarbazole
SMILESCC1CC2C(C=C1c1ccc3c(c1)c1ccccc1n3C1C=CCCC1)SC1C=CC=C(C3CC=CCC3)C1C2C1C2=CC=CCC2SC2=C1CCC=C2
InChIInChI=1S/C51H53NS2/c1-32-29-42-48(31-40(32)34-27-28-44-41(30-34)37-19-8-11-23-43(37)52(44)35-17-6-3-7-18-35)54-47-26-14-22-36(33-15-4-2-5-16-33)50(47)51(42)49-38-20-9-12-24-45(38)53-46-25-13-10-21-39(46)49/h2,4,6,8-9,11-14,17,19-20,22-23,25-28,30-33,35,42,45,47-51H,3,5,7,10,15-16,18,21,24,29H2,1H3
InChIKeyAGRKFNKTAAPXGU-UHFFFAOYSA-N
XLogP13.91
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.13
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[9-(2,5,9,10a-tetrahydro-1H-thioxanthen-9-yl)-8-cyclohex-3-en-1-yl-2-methyl-2,4a,8a,9,9a,10a-hexahydro-1H-thioxanthen-3-yl]-9-cyclohex-2-en-1-ylcarbazole with MolForge

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Launch Full Analysis

Related Compounds

9-cyclohexa-2,4-dien-1-yl-3-phenylcarbazole
CID 129111739
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-phenylcarbazole
CID 142322093
3-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118686609
2-cyclohex-2-en-1-yl-1,3-dimethylideneisoindole
CID 58456620
18-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-10-cyclohex-2-en-1-yl-15-thia-10,18-diazaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.019,24]heptacosa-1(16),3(11),4(9),12,17(25),19,21,23,26-nonaene
CID 163898625
9-cyclohexa-2,4-dien-1-yl-3-(2,3,7,8,9,10-hexahydrotriphenylen-2-yl)carbazole
CID 134390909
3-(9,9a-dihydro-4aH-carbazol-3-yl)-9-cyclohex-3-en-1-ylcarbazole
CID 163628284
3-[9-(4-phenylphenyl)carbazol-3-yl]-9-[3-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]carbazole
CID 166859669
triphenyl-[3-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]cyclohexa-1,5-dien-1-yl]silane
CID 144943176
9-cyclohexa-1,3-dien-1-yl-4-[9-(2-cyclohex-3-en-1-yl-8a,9,9a,10a-tetrahydro-4aH-thioxanthen-9-yl)-9H-thioxanthen-1-yl]-1,2-dihydrocarbazole
CID 134527383
9-cyclohex-2-en-1-yl-6-[3-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]pyrido[3,4-b]indole
CID 88908819
5-bromo-3-(6-methylcyclohexa-1,3-dien-1-yl)-9-phenylcarbazole
CID 146177448

Frequently Asked Questions

What is the IUPAC name of 3-[9-(2,5,9,10a-tetrahydro-1H-thioxanthen-9-yl)-8-cyclohex-3-en-1-yl-2-methyl-2,4a,8a,9,9a,10a-hexahydro-1H-thioxanthen-3-yl]-9-cyclohex-2-en-1-ylcarbazole?
The IUPAC name of 3-[9-(2,5,9,10a-tetrahydro-1H-thioxanthen-9-yl)-8-cyclohex-3-en-1-yl-2-methyl-2,4a,8a,9,9a,10a-hexahydro-1H-thioxanthen-3-yl]-9-cyclohex-2-en-1-ylcarbazole (CID 135159184) is 3-[9-(2,5,9,10a-tetrahydro-1H-thioxanthen-9-yl)-8-cyclohex-3-en-1-yl-2-methyl-2,4a,8a,9,9a,10a-hexahydro-1H-thioxanthen-3-yl]-9-cyclohex-2-en-1-ylcarbazole.
What is the SMILES notation for 3-[9-(2,5,9,10a-tetrahydro-1H-thioxanthen-9-yl)-8-cyclohex-3-en-1-yl-2-methyl-2,4a,8a,9,9a,10a-hexahydro-1H-thioxanthen-3-yl]-9-cyclohex-2-en-1-ylcarbazole?
The canonical SMILES for 3-[9-(2,5,9,10a-tetrahydro-1H-thioxanthen-9-yl)-8-cyclohex-3-en-1-yl-2-methyl-2,4a,8a,9,9a,10a-hexahydro-1H-thioxanthen-3-yl]-9-cyclohex-2-en-1-ylcarbazole is CC1CC2C(C=C1c1ccc3c(c1)c1ccccc1n3C1C=CCCC1)SC1C=CC=C(C3CC=CCC3)C1C2C1C2=CC=CCC2SC2=C1CCC=C2.
What is the InChIKey of 3-[9-(2,5,9,10a-tetrahydro-1H-thioxanthen-9-yl)-8-cyclohex-3-en-1-yl-2-methyl-2,4a,8a,9,9a,10a-hexahydro-1H-thioxanthen-3-yl]-9-cyclohex-2-en-1-ylcarbazole?
The InChIKey is AGRKFNKTAAPXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H53NS2/c1-32-29-42-48(31-40(32)34-27-28-44-41(30-34)37-19-8-11-23-43(37)52(44)35-17-6-3-7-18-35)54-47-26-14-22-36(33-15-4-2-5-16-33)50(47)51(42)49-38-20-9-12-24-45(38)53-46-25-13-10-21-39(46)49/h2,4,6,8-9,11-14,17,19-20,22-23,25-28,30-33,35,42,45,47-51H,3,5,7,10,15-16,18,21,24,29H2,1H3.
What are the key properties of 3-[9-(2,5,9,10a-tetrahydro-1H-thioxanthen-9-yl)-8-cyclohex-3-en-1-yl-2-methyl-2,4a,8a,9,9a,10a-hexahydro-1H-thioxanthen-3-yl]-9-cyclohex-2-en-1-ylcarbazole?
3-[9-(2,5,9,10a-tetrahydro-1H-thioxanthen-9-yl)-8-cyclohex-3-en-1-yl-2-methyl-2,4a,8a,9,9a,10a-hexahydro-1H-thioxanthen-3-yl]-9-cyclohex-2-en-1-ylcarbazole has a molecular weight of 744.13 g/mol, XLogP of 13.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(2,5,9,10a-tetrahydro-1H-thioxanthen-9-yl)-8-cyclohex-3-en-1-yl-2-methyl-2,4a,8a,9,9a,10a-hexahydro-1H-thioxanthen-3-yl]-9-cyclohex-2-en-1-ylcarbazole is sourced from PubChem (CID 135159184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).