(2Z)-3-methyl-2-[(3-methyl-2,3,4,5-tetrahydro-1H-benzo[g]indol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methylidene]-4,5-dihydrobenzo[g]indole

C33H25F5N2 — CID 177490548

About (2Z)-3-methyl-2-[(3-methyl-2,3,4,5-tetrahydro-1H-benzo[g]indol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methylidene]-4,5-dihydrobenzo[g]indole

(2Z)-3-methyl-2-[(3-methyl-2,3,4,5-tetrahydro-1H-benzo[g]indol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methylidene]-4,5-dihydrobenzo[g]indole (PubChem CID 177490548) has the molecular formula C33H25F5N2 and a molecular weight of 544.57 g/mol. Its IUPAC name is (2Z)-3-methyl-2-[(3-methyl-2,3,4,5-tetrahydro-1H-benzo[g]indol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methylidene]-4,5-dihydrobenzo[g]indole.

Molecular Properties

• Compound Name: (2Z)-3-methyl-2-[(3-methyl-2,3,4,5-tetrahydro-1H-benzo[g]indol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methylidene]-4,5-dihydrobenzo[g]indole
• PubChem CID: 177490548
• Molecular Formula: C33H25F5N2
• Molecular Weight: 544.57 g/mol
• Exact Mass: 544.19
• IUPAC Name: (2Z)-3-methyl-2-[(3-methyl-2,3,4,5-tetrahydro-1H-benzo[g]indol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methylidene]-4,5-dihydrobenzo[g]indole
• SMILES: CC1=C2CCc3ccccc3C2=N/C1=C(/c1c(F)c(F)c(F)c(F)c1F)C1NC2=C(CCc3ccccc32)C1C
• InChI: InChI=1S/C33H25F5N2/c1-15-19-13-11-17-7-3-5-9-21(17)32(19)39-30(15)24(23-25(34)27(36)29(38)28(37)26(23)35)31-16(2)20-14-12-18-8-4-6-10-22(18)33(20)40-31/h3-10,15,30,39H,11-14H2,1-2H3/b31-24-
• InChIKey: IZXVPPQVRYYSEL-QLTSDVKISA-N
• XLogP: 7.82
• TPSA: 24.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.57
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-methyl-2-[(3-methyl-2,3,4,5-tetrahydro-1H-benzo[g]indol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methylidene]-4,5-dihydrobenzo[g]indole?

The IUPAC name of (2Z)-3-methyl-2-[(3-methyl-2,3,4,5-tetrahydro-1H-benzo[g]indol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methylidene]-4,5-dihydrobenzo[g]indole (CID 177490548) is (2Z)-3-methyl-2-[(3-methyl-2,3,4,5-tetrahydro-1H-benzo[g]indol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methylidene]-4,5-dihydrobenzo[g]indole.

What is the SMILES notation for (2Z)-3-methyl-2-[(3-methyl-2,3,4,5-tetrahydro-1H-benzo[g]indol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methylidene]-4,5-dihydrobenzo[g]indole?

The canonical SMILES for (2Z)-3-methyl-2-[(3-methyl-2,3,4,5-tetrahydro-1H-benzo[g]indol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methylidene]-4,5-dihydrobenzo[g]indole is CC1=C2CCc3ccccc3C2=N/C1=C(/c1c(F)c(F)c(F)c(F)c1F)C1NC2=C(CCc3ccccc32)C1C.

What is the InChIKey of (2Z)-3-methyl-2-[(3-methyl-2,3,4,5-tetrahydro-1H-benzo[g]indol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methylidene]-4,5-dihydrobenzo[g]indole?

The InChIKey is IZXVPPQVRYYSEL-QLTSDVKISA-N. The full InChI is InChI=1S/C33H25F5N2/c1-15-19-13-11-17-7-3-5-9-21(17)32(19)39-30(15)24(23-25(34)27(36)29(38)28(37)26(23)35)31-16(2)20-14-12-18-8-4-6-10-22(18)33(20)40-31/h3-10,15,30,39H,11-14H2,1-2H3/b31-24-.

What are the key properties of (2Z)-3-methyl-2-[(3-methyl-2,3,4,5-tetrahydro-1H-benzo[g]indol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methylidene]-4,5-dihydrobenzo[g]indole?

(2Z)-3-methyl-2-[(3-methyl-2,3,4,5-tetrahydro-1H-benzo[g]indol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methylidene]-4,5-dihydrobenzo[g]indole has a molecular weight of 544.57 g/mol, XLogP of 7.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-methyl-2-[(3-methyl-2,3,4,5-tetrahydro-1H-benzo[g]indol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methylidene]-4,5-dihydrobenzo[g]indole is sourced from PubChem (CID 177490548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).