12-(4-tert-butyl-6-cyclohexa-1,5-dien-1-yl-2-phenylcyclohex-2-en-1-yl)-3-cyclohex-3-en-1-yl-6,7,7a,7b,10,11,11a,12a-octahydro-[1]benzothiolo[3,2-a]carbazole

C46H53NS — CID 166657451

IUPAC12-(4-tert-butyl-6-cyclohexa-1,5-dien-1-yl-2-phenylcyclohex-2-en-1-yl)-3-cyclohex-3-en-1-yl-6,7,7a,7b,10,11,11a,12a-octahydro-[1]benzothiolo[3,2-a]carbazole
SMILESCC(C)(C)C1C=C(c2ccccc2)C(N2C3CCC=CC3C3CCc4sc5cc(C6CC=CCC6)ccc5c4C32)C(C2=CCCC=C2)C1
InChIInChI=1S/C46H53NS/c1-46(2,3)34-28-38(31-17-9-5-10-18-31)44(39(29-34)32-19-11-6-12-20-32)47-40-22-14-13-21-35(40)36-25-26-41-43(45(36)47)37-24-23-33(27-42(37)48-41)30-15-7-4-8-16-30/h4-5,7,9-11,13,17-21,23-24,27-28,30,34-36,39-40,44-45H,6,8,12,14-16,22,25-26,29H2,1-3H3
InChIKeyPZKFHZZPQYPXPI-UHFFFAOYSA-N
MW652.00 g/mol
LogP12.39
Rot. Bonds4

About 12-(4-tert-butyl-6-cyclohexa-1,5-dien-1-yl-2-phenylcyclohex-2-en-1-yl)-3-cyclohex-3-en-1-yl-6,7,7a,7b,10,11,11a,12a-octahydro-[1]benzothiolo[3,2-a]carbazole

12-(4-tert-butyl-6-cyclohexa-1,5-dien-1-yl-2-phenylcyclohex-2-en-1-yl)-3-cyclohex-3-en-1-yl-6,7,7a,7b,10,11,11a,12a-octahydro-[1]benzothiolo[3,2-a]carbazole (PubChem CID 166657451) has the molecular formula C46H53NS and a molecular weight of 652.00 g/mol. Its IUPAC name is 12-(4-tert-butyl-6-cyclohexa-1,5-dien-1-yl-2-phenylcyclohex-2-en-1-yl)-3-cyclohex-3-en-1-yl-6,7,7a,7b,10,11,11a,12a-octahydro-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-(4-tert-butyl-6-cyclohexa-1,5-dien-1-yl-2-phenylcyclohex-2-en-1-yl)-3-cyclohex-3-en-1-yl-6,7,7a,7b,10,11,11a,12a-octahydro-[1]benzothiolo[3,2-a]carbazole
PubChem CID166657451
Molecular FormulaC46H53NS
Molecular Weight652.00 g/mol
Exact Mass651.39
IUPAC Name12-(4-tert-butyl-6-cyclohexa-1,5-dien-1-yl-2-phenylcyclohex-2-en-1-yl)-3-cyclohex-3-en-1-yl-6,7,7a,7b,10,11,11a,12a-octahydro-[1]benzothiolo[3,2-a]carbazole
SMILESCC(C)(C)C1C=C(c2ccccc2)C(N2C3CCC=CC3C3CCc4sc5cc(C6CC=CCC6)ccc5c4C32)C(C2=CCCC=C2)C1
InChIInChI=1S/C46H53NS/c1-46(2,3)34-28-38(31-17-9-5-10-18-31)44(39(29-34)32-19-11-6-12-20-32)47-40-22-14-13-21-35(40)36-25-26-41-43(45(36)47)37-24-23-33(27-42(37)48-41)30-15-7-4-8-16-30/h4-5,7,9-11,13,17-21,23-24,27-28,30,34-36,39-40,44-45H,6,8,12,14-16,22,25-26,29H2,1-3H3
InChIKeyPZKFHZZPQYPXPI-UHFFFAOYSA-N
XLogP12.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.00
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12-(4-tert-butyl-6-cyclohexa-1,5-dien-1-yl-2-phenylcyclohex-2-en-1-yl)-3-cyclohex-3-en-1-yl-6,7,7a,7b,10,11,11a,12a-octahydro-[1]benzothiolo[3,2-a]carbazole with MolForge

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Related Compounds

(E)-[(10Z)-2-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-propylidenephenanthren-9-ylidene]methanamine
CID 144542330
2-[9-[5-[(2S)-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidin-4-yl]cyclohex-3-en-1-yl]-1,2,3,4,4a,9a-hexahydrocarbazol-3-yl]-9-[(2E,4Z)-hepta-2,4-dien-3-yl]carbazole
CID 88580632
11-tert-butyl-8-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 177109599
21-(6-cyclohex-3-en-1-ylnaphthalen-2-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 143808750
cyclohexen-1-ylbenzene;cyclohex-2-en-1-ylbenzene;cyclohex-3-en-1-ylbenzene;ethane
CID 158943927
7,18-ditert-butyl-24-carbazol-9-yl-10-[2,6-di(cyclohex-3-en-1-yl)cyclohex-2-en-1-yl]-15,21-bis(2-phenylphenyl)-10,15,21-triazaheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4(9),5,7,12,16(28),17,19,22(27),23,25-dodecaene
CID 177082483
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CID 166953662
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CID 167310595
N-[4-[2-[4-(3,4,4a,11c-tetrahydrobenzo[c]carbazol-7-yl)phenyl]phenyl]phenyl]-4-cyclohex-3-en-1-yl-N-(4-phenylphenyl)aniline
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CID 70561702
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CID 142614805
9-(4-phenylcyclohexa-1,5-dien-1-yl)-7-triphenylen-2-yl-1,2,4b,8a-tetrahydrocarbazole
CID 137397812

Frequently Asked Questions

What is the IUPAC name of 12-(4-tert-butyl-6-cyclohexa-1,5-dien-1-yl-2-phenylcyclohex-2-en-1-yl)-3-cyclohex-3-en-1-yl-6,7,7a,7b,10,11,11a,12a-octahydro-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-(4-tert-butyl-6-cyclohexa-1,5-dien-1-yl-2-phenylcyclohex-2-en-1-yl)-3-cyclohex-3-en-1-yl-6,7,7a,7b,10,11,11a,12a-octahydro-[1]benzothiolo[3,2-a]carbazole (CID 166657451) is 12-(4-tert-butyl-6-cyclohexa-1,5-dien-1-yl-2-phenylcyclohex-2-en-1-yl)-3-cyclohex-3-en-1-yl-6,7,7a,7b,10,11,11a,12a-octahydro-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-(4-tert-butyl-6-cyclohexa-1,5-dien-1-yl-2-phenylcyclohex-2-en-1-yl)-3-cyclohex-3-en-1-yl-6,7,7a,7b,10,11,11a,12a-octahydro-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-(4-tert-butyl-6-cyclohexa-1,5-dien-1-yl-2-phenylcyclohex-2-en-1-yl)-3-cyclohex-3-en-1-yl-6,7,7a,7b,10,11,11a,12a-octahydro-[1]benzothiolo[3,2-a]carbazole is CC(C)(C)C1C=C(c2ccccc2)C(N2C3CCC=CC3C3CCc4sc5cc(C6CC=CCC6)ccc5c4C32)C(C2=CCCC=C2)C1.
What is the InChIKey of 12-(4-tert-butyl-6-cyclohexa-1,5-dien-1-yl-2-phenylcyclohex-2-en-1-yl)-3-cyclohex-3-en-1-yl-6,7,7a,7b,10,11,11a,12a-octahydro-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is PZKFHZZPQYPXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53NS/c1-46(2,3)34-28-38(31-17-9-5-10-18-31)44(39(29-34)32-19-11-6-12-20-32)47-40-22-14-13-21-35(40)36-25-26-41-43(45(36)47)37-24-23-33(27-42(37)48-41)30-15-7-4-8-16-30/h4-5,7,9-11,13,17-21,23-24,27-28,30,34-36,39-40,44-45H,6,8,12,14-16,22,25-26,29H2,1-3H3.
What are the key properties of 12-(4-tert-butyl-6-cyclohexa-1,5-dien-1-yl-2-phenylcyclohex-2-en-1-yl)-3-cyclohex-3-en-1-yl-6,7,7a,7b,10,11,11a,12a-octahydro-[1]benzothiolo[3,2-a]carbazole?
12-(4-tert-butyl-6-cyclohexa-1,5-dien-1-yl-2-phenylcyclohex-2-en-1-yl)-3-cyclohex-3-en-1-yl-6,7,7a,7b,10,11,11a,12a-octahydro-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 652.00 g/mol, XLogP of 12.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-tert-butyl-6-cyclohexa-1,5-dien-1-yl-2-phenylcyclohex-2-en-1-yl)-3-cyclohex-3-en-1-yl-6,7,7a,7b,10,11,11a,12a-octahydro-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 166657451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).