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

C50H45NS2 — CID 134527383

IUPAC9-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
SMILESC1=CCCC(n2c3c(c4ccccc42)C(c2cccc4c2C(C2C5C=CC=CC5SC5C=CC(C6CC=CCC6)=CC52)c2ccccc2S4)=CCC3)=C1
InChIInChI=1S/C50H45NS2/c1-3-15-32(16-4-1)33-29-30-45-40(31-33)48(38-20-8-11-26-43(38)52-45)50-39-21-9-12-27-44(39)53-46-28-14-23-36(49(46)50)35-22-13-25-42-47(35)37-19-7-10-24-41(37)51(42)34-17-5-2-6-18-34/h1-3,5,7-12,14,17,19-24,26-32,38,40,43,45,48,50H,4,6,13,15-16,18,25H2
InChIKeySTEIXGDLIBDLSR-UHFFFAOYSA-N
MW724.05 g/mol
LogP13.12
Rot. Bonds4

About 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

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 (PubChem CID 134527383) has the molecular formula C50H45NS2 and a molecular weight of 724.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID134527383
Molecular FormulaC50H45NS2
Molecular Weight724.05 g/mol
Exact Mass723.30
IUPAC Name9-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
SMILESC1=CCCC(n2c3c(c4ccccc42)C(c2cccc4c2C(C2C5C=CC=CC5SC5C=CC(C6CC=CCC6)=CC52)c2ccccc2S4)=CCC3)=C1
InChIInChI=1S/C50H45NS2/c1-3-15-32(16-4-1)33-29-30-45-40(31-33)48(38-20-8-11-26-43(38)52-45)50-39-21-9-12-27-44(39)53-46-28-14-23-36(49(46)50)35-22-13-25-42-47(35)37-19-7-10-24-41(37)51(42)34-17-5-2-6-18-34/h1-3,5,7-12,14,17,19-24,26-32,38,40,43,45,48,50H,4,6,13,15-16,18,25H2
InChIKeySTEIXGDLIBDLSR-UHFFFAOYSA-N
XLogP13.12
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.05
LogP ≤ 513.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

9-cyclohexa-2,4-dien-1-yl-9H-thioxanthene
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9-cyclohexa-1,3-dien-1-yl-3-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)cyclohexen-1-yl]carbazole
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9-cyclohexa-1,3-dien-1-yl-1-[9-(4-phenylphenyl)-7,8-dihydrocarbazol-1-yl]carbazole
CID 169037269
1-cyclohexa-1,3-dien-1-yl-2-methylquinazolin-4-one
CID 53440912
3-cyclohexa-1,3-dien-1-yl-2-[4-[10-(4-methyl-6-phenylcyclohexa-1,5-dien-1-yl)-9-(2-phenylphenyl)anthracen-2-yl]phenyl]-4,5-dihydrobenzimidazole
CID 166715883
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
4-[9-(2,3,8a,9,9a,10a-hexahydro-1H-xanthen-9-yl)-8-cyclohexa-1,3-dien-1-yl-8a,9,9a,10a-tetrahydro-4aH-xanthen-3-yl]-9-phenylcarbazole
CID 134527338
14-(4,4a,5,6-tetrahydronaphthalen-2-yl)-9-(4-naphthalen-1-ylphenyl)-6-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15(20)-hexaene
CID 174290081
11-cyclohexa-1,3-dien-1-yl-12-phenylindolo[2,3-a]carbazole
CID 134390608
1-[4-(1-cyclohexa-1,3-dien-1-yl-3a,7a-dihydroindol-2-yl)-6-(9-phenyl-4,4a-dihydrocarbazol-1-yl)-2-pyridinyl]-9-phenylcarbazole
CID 71164644
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CCCC(n2c3c(c4ccccc42)C(c2cccc4c2C(C2C5C=CC=CC5SC5C=CC(C6CC=CCC6)=CC52)c2ccccc2S4)=CCC3)=C1.
What is the InChIKey of 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?
The InChIKey is STEIXGDLIBDLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45NS2/c1-3-15-32(16-4-1)33-29-30-45-40(31-33)48(38-20-8-11-26-43(38)52-45)50-39-21-9-12-27-44(39)53-46-28-14-23-36(49(46)50)35-22-13-25-42-47(35)37-19-7-10-24-41(37)51(42)34-17-5-2-6-18-34/h1-3,5,7-12,14,17,19-24,26-32,38,40,43,45,48,50H,4,6,13,15-16,18,25H2.
What are the key properties of 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?
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 has a molecular weight of 724.05 g/mol, XLogP of 13.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134527383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).