1-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethylpropan-1-one

C39H41N2O+ — CID 159334446

IUPAC1-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethylpropan-1-one
SMILESC[N+]1=C(C=CC=CC=C2N(C(=O)C(C)(C)C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C39H41N2O/c1-37(2,3)36(42)41-31-25-23-27-17-13-15-19-29(27)35(31)39(6,7)33(41)21-11-9-10-20-32-38(4,5)34-28-18-14-12-16-26(28)22-24-30(34)40(32)8/h9-25H,1-8H3/q+1
InChIKeyLFIUUGUOTROXIG-UHFFFAOYSA-N
MW553.77 g/mol
LogP9.37
Rot. Bonds3

About 1-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethylpropan-1-one

1-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethylpropan-1-one (PubChem CID 159334446) has the molecular formula C39H41N2O+ and a molecular weight of 553.77 g/mol. Its IUPAC name is 1-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethylpropan-1-one
PubChem CID159334446
Molecular FormulaC39H41N2O+
Molecular Weight553.77 g/mol
Exact Mass553.32
IUPAC Name1-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethylpropan-1-one
SMILESC[N+]1=C(C=CC=CC=C2N(C(=O)C(C)(C)C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C39H41N2O/c1-37(2,3)36(42)41-31-25-23-27-17-13-15-19-29(27)35(31)39(6,7)33(41)21-11-9-10-20-32-38(4,5)34-28-18-14-12-16-26(28)22-24-30(34)40(32)8/h9-25H,1-8H3/q+1
InChIKeyLFIUUGUOTROXIG-UHFFFAOYSA-N
XLogP9.37
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.77
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethylpropan-1-one (CID 159334446) is 1-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethylpropan-1-one is C[N+]1=C(C=CC=CC=C2N(C(=O)C(C)(C)C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of 1-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethylpropan-1-one?
The InChIKey is LFIUUGUOTROXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N2O/c1-37(2,3)36(42)41-31-25-23-27-17-13-15-19-29(27)35(31)39(6,7)33(41)21-11-9-10-20-32-38(4,5)34-28-18-14-12-16-26(28)22-24-30(34)40(32)8/h9-25H,1-8H3/q+1.
What are the key properties of 1-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethylpropan-1-one?
1-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethylpropan-1-one has a molecular weight of 553.77 g/mol, XLogP of 9.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 159334446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).