About 1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole
1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole (PubChem CID 46783906) has the molecular formula C46H45N2+
and a molecular weight of 625.88 g/mol. Its IUPAC name is 1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole.
Molecular Properties
| Compound Name | 1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole |
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| PubChem CID | 46783906 |
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| Molecular Formula | C46H45N2+ |
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| Molecular Weight | 625.88 g/mol |
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| Exact Mass | 625.36 |
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| IUPAC Name | 1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole |
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| SMILES | CCCCn1c(=CC=C2CCCC(C=CC3=[N+](CCCC)c4cccc5cccc3c45)=C2c2ccccc2)c2cccc3cccc1c32 |
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| InChI | InChI=1S/C46H45N2/c1-3-5-31-47-40(38-23-11-19-34-21-13-25-42(47)45(34)38)29-27-36-17-10-18-37(44(36)33-15-8-7-9-16-33)28-30-41-39-24-12-20-35-22-14-26-43(46(35)39)48(41)32-6-4-2/h7-9,11-16,19-30H,3-6,10,17-18,31-32H2,1-2H3/q+1 |
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| InChIKey | ZRFVJUBLKMYBAH-UHFFFAOYSA-N |
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| XLogP | 11.31 |
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| TPSA | 7.94 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 625.88 |
| LogP ≤ 5 | 11.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Analyze 1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole?
The IUPAC name of 1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole (CID 46783906) is 1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole.
What is the SMILES notation for 1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole?
The canonical SMILES for 1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole is CCCCn1c(=CC=C2CCCC(C=CC3=[N+](CCCC)c4cccc5cccc3c45)=C2c2ccccc2)c2cccc3cccc1c32.
What is the InChIKey of 1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole?
The InChIKey is ZRFVJUBLKMYBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45N2/c1-3-5-31-47-40(38-23-11-19-34-21-13-25-42(47)45(34)38)29-27-36-17-10-18-37(44(36)33-15-8-7-9-16-33)28-30-41-39-24-12-20-35-22-14-26-43(46(35)39)48(41)32-6-4-2/h7-9,11-16,19-30H,3-6,10,17-18,31-32H2,1-2H3/q+1.
What are the key properties of 1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole?
1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole has a molecular weight of 625.88 g/mol, XLogP of 11.31, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole is sourced from PubChem (CID 46783906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).