1,1-dibenzyl-2-[3-(1,1-dibenzyl-3-ethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-propylbenzo[e]indol-3-ium

C60H55N2+ — CID 72562953

About 1,1-dibenzyl-2-[3-(1,1-dibenzyl-3-ethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-propylbenzo[e]indol-3-ium

1,1-dibenzyl-2-[3-(1,1-dibenzyl-3-ethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-propylbenzo[e]indol-3-ium (PubChem CID 72562953) has the molecular formula C60H55N2+ and a molecular weight of 804.11 g/mol. Its IUPAC name is 1,1-dibenzyl-2-[3-(1,1-dibenzyl-3-ethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-propylbenzo[e]indol-3-ium.

Molecular Properties

• Compound Name: 1,1-dibenzyl-2-[3-(1,1-dibenzyl-3-ethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-propylbenzo[e]indol-3-ium
• PubChem CID: 72562953
• Molecular Formula: C60H55N2+
• Molecular Weight: 804.11 g/mol
• Exact Mass: 803.44
• IUPAC Name: 1,1-dibenzyl-2-[3-(1,1-dibenzyl-3-ethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-propylbenzo[e]indol-3-ium
• SMILES: CCC[N+]1=C(C=CC=C2N(CC)c3ccc4ccccc4c3C2(Cc2ccccc2)Cc2ccccc2)C(Cc2ccccc2)(Cc2ccccc2)c2c1ccc1ccccc21
• InChI: InChI=1S/C60H55N2/c1-3-40-62-54-39-37-50-31-18-20-33-52(50)58(54)60(43-47-26-13-7-14-27-47,44-48-28-15-8-16-29-48)56(62)35-21-34-55-59(41-45-22-9-5-10-23-45,42-46-24-11-6-12-25-46)57-51-32-19-17-30-49(51)36-38-53(57)61(55)4-2/h5-39H,3-4,40-44H2,1-2H3/q+1
• InChIKey: KUTQIVAODJLKKU-UHFFFAOYSA-N
• XLogP: 13.93
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.11
LogP ≤ 5	13.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-dibenzyl-2-[3-(1,1-dibenzyl-3-ethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-propylbenzo[e]indol-3-ium?

The IUPAC name of 1,1-dibenzyl-2-[3-(1,1-dibenzyl-3-ethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-propylbenzo[e]indol-3-ium (CID 72562953) is 1,1-dibenzyl-2-[3-(1,1-dibenzyl-3-ethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-propylbenzo[e]indol-3-ium.

What is the SMILES notation for 1,1-dibenzyl-2-[3-(1,1-dibenzyl-3-ethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-propylbenzo[e]indol-3-ium?

The canonical SMILES for 1,1-dibenzyl-2-[3-(1,1-dibenzyl-3-ethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-propylbenzo[e]indol-3-ium is CCC[N+]1=C(C=CC=C2N(CC)c3ccc4ccccc4c3C2(Cc2ccccc2)Cc2ccccc2)C(Cc2ccccc2)(Cc2ccccc2)c2c1ccc1ccccc21.

What is the InChIKey of 1,1-dibenzyl-2-[3-(1,1-dibenzyl-3-ethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-propylbenzo[e]indol-3-ium?

The InChIKey is KUTQIVAODJLKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H55N2/c1-3-40-62-54-39-37-50-31-18-20-33-52(50)58(54)60(43-47-26-13-7-14-27-47,44-48-28-15-8-16-29-48)56(62)35-21-34-55-59(41-45-22-9-5-10-23-45,42-46-24-11-6-12-25-46)57-51-32-19-17-30-49(51)36-38-53(57)61(55)4-2/h5-39H,3-4,40-44H2,1-2H3/q+1.

What are the key properties of 1,1-dibenzyl-2-[3-(1,1-dibenzyl-3-ethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-propylbenzo[e]indol-3-ium?

1,1-dibenzyl-2-[3-(1,1-dibenzyl-3-ethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-propylbenzo[e]indol-3-ium has a molecular weight of 804.11 g/mol, XLogP of 13.93, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-dibenzyl-2-[3-(1,1-dibenzyl-3-ethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-propylbenzo[e]indol-3-ium is sourced from PubChem (CID 72562953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).