(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole

C50H53N2O+ — CID 171129626

About (2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole

(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole (PubChem CID 171129626) has the molecular formula C50H53N2O+ and a molecular weight of 697.99 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole
• PubChem CID: 171129626
• Molecular Formula: C50H53N2O+
• Molecular Weight: 697.99 g/mol
• Exact Mass: 697.42
• IUPAC Name: (2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole
• SMILES: CCCCOc1ccc(C2=C(C=CC3=[N+](CCCC)c4cccc5cccc3c45)CCC/C2=C\C=c2/c3cccc4cccc(c43)n2CCCC)cc1
• InChI: InChI=1S/C50H53N2O/c1-4-7-33-51-44(42-21-11-17-36-19-13-23-46(51)49(36)42)31-27-38-15-10-16-39(48(38)40-25-29-41(30-26-40)53-35-9-6-3)28-32-45-43-22-12-18-37-20-14-24-47(50(37)43)52(45)34-8-5-2/h11-14,17-32H,4-10,15-16,33-35H2,1-3H3/q+1
• InChIKey: JHQNTFPBVUXWRJ-UHFFFAOYSA-N
• XLogP: 12.49
• TPSA: 17.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.99
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole?

The IUPAC name of (2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole (CID 171129626) is (2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole.

What is the SMILES notation for (2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole?

The canonical SMILES for (2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole is CCCCOc1ccc(C2=C(C=CC3=[N+](CCCC)c4cccc5cccc3c45)CCC/C2=C\C=c2/c3cccc4cccc(c43)n2CCCC)cc1.

What is the InChIKey of (2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole?

The InChIKey is JHQNTFPBVUXWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H53N2O/c1-4-7-33-51-44(42-21-11-17-36-19-13-23-46(51)49(36)42)31-27-38-15-10-16-39(48(38)40-25-29-41(30-26-40)53-35-9-6-3)28-32-45-43-22-12-18-37-20-14-24-47(50(37)43)52(45)34-8-5-2/h11-14,17-32H,4-10,15-16,33-35H2,1-3H3/q+1.

What are the key properties of (2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole?

(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole has a molecular weight of 697.99 g/mol, XLogP of 12.49, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole is sourced from PubChem (CID 171129626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).