9-(1-cyclohex-3-en-1-yl-1,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-6-(9-cyclohexyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-4-yl)-1,2,4a,7,8,9a-hexahydrocarbazole

C48H60N2S — CID 146490440

IUPAC9-(1-cyclohex-3-en-1-yl-1,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-6-(9-cyclohexyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-4-yl)-1,2,4a,7,8,9a-hexahydrocarbazole
SMILESC1=CCC(C2C=CC(N3C4=C(C=C(C5CC=CC6C5C5C=CCCC5N6C5CCCCC5)CC4)C4C=CCCC43)=C3SC4CCC=CC4C32)CC1
InChIInChI=1S/C48H60N2S/c1-3-14-31(15-4-1)35-27-29-44(48-47(35)38-20-9-12-25-45(38)51-48)50-40-22-10-7-18-36(40)39-30-32(26-28-42(39)50)34-21-13-24-43-46(34)37-19-8-11-23-41(37)49(43)33-16-5-2-6-17-33/h1,3,7-9,13,18-20,24,27,29-31,33-38,40-41,43,45-47H,2,4-6,10-12,14-17,21-23,25-26,28H2
InChIKeyAGLRMKVXSLUBSS-UHFFFAOYSA-N
MW697.09 g/mol
LogP11.61
Rot. Bonds4

About 9-(1-cyclohex-3-en-1-yl-1,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-6-(9-cyclohexyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-4-yl)-1,2,4a,7,8,9a-hexahydrocarbazole

9-(1-cyclohex-3-en-1-yl-1,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-6-(9-cyclohexyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-4-yl)-1,2,4a,7,8,9a-hexahydrocarbazole (PubChem CID 146490440) has the molecular formula C48H60N2S and a molecular weight of 697.09 g/mol. Its IUPAC name is 9-(1-cyclohex-3-en-1-yl-1,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-6-(9-cyclohexyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-4-yl)-1,2,4a,7,8,9a-hexahydrocarbazole.

Molecular Properties

Compound Name9-(1-cyclohex-3-en-1-yl-1,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-6-(9-cyclohexyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-4-yl)-1,2,4a,7,8,9a-hexahydrocarbazole
PubChem CID146490440
Molecular FormulaC48H60N2S
Molecular Weight697.09 g/mol
Exact Mass696.45
IUPAC Name9-(1-cyclohex-3-en-1-yl-1,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-6-(9-cyclohexyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-4-yl)-1,2,4a,7,8,9a-hexahydrocarbazole
SMILESC1=CCC(C2C=CC(N3C4=C(C=C(C5CC=CC6C5C5C=CCCC5N6C5CCCCC5)CC4)C4C=CCCC43)=C3SC4CCC=CC4C32)CC1
InChIInChI=1S/C48H60N2S/c1-3-14-31(15-4-1)35-27-29-44(48-47(35)38-20-9-12-25-45(38)51-48)50-40-22-10-7-18-36(40)39-30-32(26-28-42(39)50)34-21-13-24-43-46(34)37-19-8-11-23-41(37)49(43)33-16-5-2-6-17-33/h1,3,7-9,13,18-20,24,27,29-31,33-38,40-41,43,45-47H,2,4-6,10-12,14-17,21-23,25-26,28H2
InChIKeyAGLRMKVXSLUBSS-UHFFFAOYSA-N
XLogP11.61
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.09
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-(1-cyclohex-3-en-1-yl-1,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-6-(9-cyclohexyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-4-yl)-1,2,4a,7,8,9a-hexahydrocarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(1-cyclohex-3-en-1-yl-1,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-6-(9-cyclohexyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-4-yl)-1,2,4a,7,8,9a-hexahydrocarbazole?
The IUPAC name of 9-(1-cyclohex-3-en-1-yl-1,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-6-(9-cyclohexyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-4-yl)-1,2,4a,7,8,9a-hexahydrocarbazole (CID 146490440) is 9-(1-cyclohex-3-en-1-yl-1,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-6-(9-cyclohexyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-4-yl)-1,2,4a,7,8,9a-hexahydrocarbazole.
What is the SMILES notation for 9-(1-cyclohex-3-en-1-yl-1,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-6-(9-cyclohexyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-4-yl)-1,2,4a,7,8,9a-hexahydrocarbazole?
The canonical SMILES for 9-(1-cyclohex-3-en-1-yl-1,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-6-(9-cyclohexyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-4-yl)-1,2,4a,7,8,9a-hexahydrocarbazole is C1=CCC(C2C=CC(N3C4=C(C=C(C5CC=CC6C5C5C=CCCC5N6C5CCCCC5)CC4)C4C=CCCC43)=C3SC4CCC=CC4C32)CC1.
What is the InChIKey of 9-(1-cyclohex-3-en-1-yl-1,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-6-(9-cyclohexyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-4-yl)-1,2,4a,7,8,9a-hexahydrocarbazole?
The InChIKey is AGLRMKVXSLUBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60N2S/c1-3-14-31(15-4-1)35-27-29-44(48-47(35)38-20-9-12-25-45(38)51-48)50-40-22-10-7-18-36(40)39-30-32(26-28-42(39)50)34-21-13-24-43-46(34)37-19-8-11-23-41(37)49(43)33-16-5-2-6-17-33/h1,3,7-9,13,18-20,24,27,29-31,33-38,40-41,43,45-47H,2,4-6,10-12,14-17,21-23,25-26,28H2.
What are the key properties of 9-(1-cyclohex-3-en-1-yl-1,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-6-(9-cyclohexyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-4-yl)-1,2,4a,7,8,9a-hexahydrocarbazole?
9-(1-cyclohex-3-en-1-yl-1,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-6-(9-cyclohexyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-4-yl)-1,2,4a,7,8,9a-hexahydrocarbazole has a molecular weight of 697.09 g/mol, XLogP of 11.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-cyclohex-3-en-1-yl-1,5a,6,7,9a,9b-hexahydrodibenzothiophen-4-yl)-6-(9-cyclohexyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-4-yl)-1,2,4a,7,8,9a-hexahydrocarbazole is sourced from PubChem (CID 146490440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).