(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-thiopyran-1-yl-3-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole

C37H42N2S — CID 143564566

About (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-thiopyran-1-yl-3-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole

(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-thiopyran-1-yl-3-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole (PubChem CID 143564566) has the molecular formula C37H42N2S and a molecular weight of 546.82 g/mol. Its IUPAC name is (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-thiopyran-1-yl-3-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole.

Molecular Properties

• Compound Name: (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-thiopyran-1-yl-3-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole
• PubChem CID: 143564566
• Molecular Formula: C37H42N2S
• Molecular Weight: 546.82 g/mol
• Exact Mass: 546.31
• IUPAC Name: (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-thiopyran-1-yl-3-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole
• SMILES: CN1/C(=C/C=C2\CCCC(/C=C/C3N(C)c4ccccc4C3(C)C)=C2S2=CC=CC=C2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C37H42N2S/c1-36(2)29-17-8-10-19-31(29)38(5)33(36)23-21-27-15-14-16-28(35(27)40-25-12-7-13-26-40)22-24-34-37(3,4)30-18-9-11-20-32(30)39(34)6/h7-13,17-26,33H,14-16H2,1-6H3/b23-21+,28-22+,34-24+
• InChIKey: YFUQJBJDIJZNHN-DMTLWWLHSA-N
• XLogP: 9.17
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.82
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-thiopyran-1-yl-3-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole?

The IUPAC name of (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-thiopyran-1-yl-3-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole (CID 143564566) is (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-thiopyran-1-yl-3-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole.

What is the SMILES notation for (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-thiopyran-1-yl-3-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole?

The canonical SMILES for (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-thiopyran-1-yl-3-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole is CN1/C(=C/C=C2\CCCC(/C=C/C3N(C)c4ccccc4C3(C)C)=C2S2=CC=CC=C2)C(C)(C)c2ccccc21.

What is the InChIKey of (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-thiopyran-1-yl-3-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole?

The InChIKey is YFUQJBJDIJZNHN-DMTLWWLHSA-N. The full InChI is InChI=1S/C37H42N2S/c1-36(2)29-17-8-10-19-31(29)38(5)33(36)23-21-27-15-14-16-28(35(27)40-25-12-7-13-26-40)22-24-34-37(3,4)30-18-9-11-20-32(30)39(34)6/h7-13,17-26,33H,14-16H2,1-6H3/b23-21+,28-22+,34-24+.

What are the key properties of (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-thiopyran-1-yl-3-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole?

(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-thiopyran-1-yl-3-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole has a molecular weight of 546.82 g/mol, XLogP of 9.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-thiopyran-1-yl-3-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole is sourced from PubChem (CID 143564566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).