3-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,5,5a,7a,7b,11a,12a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole

C30H37NS — CID 129125627

IUPAC3-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,5,5a,7a,7b,11a,12a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole
SMILESC1=CC2SC3C(C=CC4NC5CC(C6=CCC(C7=CCCC=C7)CC6)CCC5C43)C2C=C1
InChIInChI=1S/C30H37NS/c1-2-6-19(7-3-1)20-10-12-21(13-11-20)22-14-15-25-27(18-22)31-26-17-16-24-23-8-4-5-9-28(23)32-30(24)29(25)26/h2,4-9,12,16-17,20,22-31H,1,3,10-11,13-15,18H2
InChIKeyRQWLECVDSBVEFS-UHFFFAOYSA-N
MW443.70 g/mol
LogP6.77
Rot. Bonds2

About 3-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,5,5a,7a,7b,11a,12a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole

3-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,5,5a,7a,7b,11a,12a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole (PubChem CID 129125627) has the molecular formula C30H37NS and a molecular weight of 443.70 g/mol. Its IUPAC name is 3-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,5,5a,7a,7b,11a,12a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name3-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,5,5a,7a,7b,11a,12a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole
PubChem CID129125627
Molecular FormulaC30H37NS
Molecular Weight443.70 g/mol
Exact Mass443.26
IUPAC Name3-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,5,5a,7a,7b,11a,12a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole
SMILESC1=CC2SC3C(C=CC4NC5CC(C6=CCC(C7=CCCC=C7)CC6)CCC5C43)C2C=C1
InChIInChI=1S/C30H37NS/c1-2-6-19(7-3-1)20-10-12-21(13-11-20)22-14-15-25-27(18-22)31-26-17-16-24-23-8-4-5-9-28(23)32-30(24)29(25)26/h2,4-9,12,16-17,20,22-31H,1,3,10-11,13-15,18H2
InChIKeyRQWLECVDSBVEFS-UHFFFAOYSA-N
XLogP6.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.70
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,5,5a,7a,7b,11a,12a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 3-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,5,5a,7a,7b,11a,12a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole (CID 129125627) is 3-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,5,5a,7a,7b,11a,12a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 3-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,5,5a,7a,7b,11a,12a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 3-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,5,5a,7a,7b,11a,12a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole is C1=CC2SC3C(C=CC4NC5CC(C6=CCC(C7=CCCC=C7)CC6)CCC5C43)C2C=C1.
What is the InChIKey of 3-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,5,5a,7a,7b,11a,12a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is RQWLECVDSBVEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NS/c1-2-6-19(7-3-1)20-10-12-21(13-11-20)22-14-15-25-27(18-22)31-26-17-16-24-23-8-4-5-9-28(23)32-30(24)29(25)26/h2,4-9,12,16-17,20,22-31H,1,3,10-11,13-15,18H2.
What are the key properties of 3-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,5,5a,7a,7b,11a,12a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole?
3-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,5,5a,7a,7b,11a,12a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 443.70 g/mol, XLogP of 6.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,5,5a,7a,7b,11a,12a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 129125627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).