6-tert-butyl-N-(6-cyclohexylcyclohexa-2,4-dien-1-yl)-N-iodo-1,2,5a,9a-tetrahydrodibenzothiophen-4-amine

C28H36INS — CID 155258357

IUPAC6-tert-butyl-N-(6-cyclohexylcyclohexa-2,4-dien-1-yl)-N-iodo-1,2,5a,9a-tetrahydrodibenzothiophen-4-amine
SMILESCC(C)(C)C1=CC=CC2C3=C(SC12)C(N(I)C1C=CC=CC1C1CCCCC1)=CCC3
InChIInChI=1S/C28H36INS/c1-28(2,3)23-16-9-14-21-22-15-10-18-25(27(22)31-26(21)23)30(29)24-17-8-7-13-20(24)19-11-5-4-6-12-19/h7-9,13-14,16-21,24,26H,4-6,10-12,15H2,1-3H3
InChIKeyMCRXSDXGOMPDPM-UHFFFAOYSA-N
MW545.57 g/mol
LogP8.54
Rot. Bonds3

About 6-tert-butyl-N-(6-cyclohexylcyclohexa-2,4-dien-1-yl)-N-iodo-1,2,5a,9a-tetrahydrodibenzothiophen-4-amine

6-tert-butyl-N-(6-cyclohexylcyclohexa-2,4-dien-1-yl)-N-iodo-1,2,5a,9a-tetrahydrodibenzothiophen-4-amine (PubChem CID 155258357) has the molecular formula C28H36INS and a molecular weight of 545.57 g/mol. Its IUPAC name is 6-tert-butyl-N-(6-cyclohexylcyclohexa-2,4-dien-1-yl)-N-iodo-1,2,5a,9a-tetrahydrodibenzothiophen-4-amine.

Molecular Properties

Compound Name6-tert-butyl-N-(6-cyclohexylcyclohexa-2,4-dien-1-yl)-N-iodo-1,2,5a,9a-tetrahydrodibenzothiophen-4-amine
PubChem CID155258357
Molecular FormulaC28H36INS
Molecular Weight545.57 g/mol
Exact Mass545.16
IUPAC Name6-tert-butyl-N-(6-cyclohexylcyclohexa-2,4-dien-1-yl)-N-iodo-1,2,5a,9a-tetrahydrodibenzothiophen-4-amine
SMILESCC(C)(C)C1=CC=CC2C3=C(SC12)C(N(I)C1C=CC=CC1C1CCCCC1)=CCC3
InChIInChI=1S/C28H36INS/c1-28(2,3)23-16-9-14-21-22-15-10-18-25(27(22)31-26(21)23)30(29)24-17-8-7-13-20(24)19-11-5-4-6-12-19/h7-9,13-14,16-21,24,26H,4-6,10-12,15H2,1-3H3
InChIKeyMCRXSDXGOMPDPM-UHFFFAOYSA-N
XLogP8.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-(6-cyclohexylcyclohexa-2,4-dien-1-yl)-N-iodo-1,2,5a,9a-tetrahydrodibenzothiophen-4-amine?
The IUPAC name of 6-tert-butyl-N-(6-cyclohexylcyclohexa-2,4-dien-1-yl)-N-iodo-1,2,5a,9a-tetrahydrodibenzothiophen-4-amine (CID 155258357) is 6-tert-butyl-N-(6-cyclohexylcyclohexa-2,4-dien-1-yl)-N-iodo-1,2,5a,9a-tetrahydrodibenzothiophen-4-amine.
What is the SMILES notation for 6-tert-butyl-N-(6-cyclohexylcyclohexa-2,4-dien-1-yl)-N-iodo-1,2,5a,9a-tetrahydrodibenzothiophen-4-amine?
The canonical SMILES for 6-tert-butyl-N-(6-cyclohexylcyclohexa-2,4-dien-1-yl)-N-iodo-1,2,5a,9a-tetrahydrodibenzothiophen-4-amine is CC(C)(C)C1=CC=CC2C3=C(SC12)C(N(I)C1C=CC=CC1C1CCCCC1)=CCC3.
What is the InChIKey of 6-tert-butyl-N-(6-cyclohexylcyclohexa-2,4-dien-1-yl)-N-iodo-1,2,5a,9a-tetrahydrodibenzothiophen-4-amine?
The InChIKey is MCRXSDXGOMPDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36INS/c1-28(2,3)23-16-9-14-21-22-15-10-18-25(27(22)31-26(21)23)30(29)24-17-8-7-13-20(24)19-11-5-4-6-12-19/h7-9,13-14,16-21,24,26H,4-6,10-12,15H2,1-3H3.
What are the key properties of 6-tert-butyl-N-(6-cyclohexylcyclohexa-2,4-dien-1-yl)-N-iodo-1,2,5a,9a-tetrahydrodibenzothiophen-4-amine?
6-tert-butyl-N-(6-cyclohexylcyclohexa-2,4-dien-1-yl)-N-iodo-1,2,5a,9a-tetrahydrodibenzothiophen-4-amine has a molecular weight of 545.57 g/mol, XLogP of 8.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-(6-cyclohexylcyclohexa-2,4-dien-1-yl)-N-iodo-1,2,5a,9a-tetrahydrodibenzothiophen-4-amine is sourced from PubChem (CID 155258357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).